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TargetMol | Compound Library

Bioactive Compound Library

Catalog No. L4000

It contains more than 17839 small molecule compounds, with known biological activities causing biological reaction in cells, tissue even whole body, including Clinical compound library (L3400), Preclinical compound library (L3410), and Approved drug library (L1000). All compounds have clear targets and detailed information description, which is the key point to drug research and development like drug repurposing, small molecule inducing stem cell differentiation, and target identification in mechanism interrogation.

Many scientists have identified small molecules that can regulate cell fate and function, and stem cell differentiation by screening annotated bioactive compound library with confirmed activity and known targets. Recent advances in iPSC technology have made reprogramming of somatic cells towards pluripotency possible and simpler. Using both phenotypic screening and hypothesis-driven approaches, a growing number of compounds have been identified that can functionally replace reprogramming transcription factors, enhance efficiency of iPSC generation and accelerate the reprogramming process by single use or a combination of several molecules with success in cardiomyocyte differentiation and proliferation, neural progenitor cells, etc.

All products from TargetMol are for Research Use Only. Not for Human or Veterinary or Therapeutic Use.

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Catalog No. L4000

Bioactive Compound Library

sizeIn stock

  • 1 mg
  • 30 μL x 10 mM (in DMSO)
  • 50 μL x 10 mM (in DMSO)
  • 100 μL x 10 mM (in DMSO)
  • 250 μL x 10 mM (in DMSO)
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Packaging And Storage Packaging And Storage

  • Powder or pre-dissolved DMSO solutions in 96/384 well plate with optional 2D barcode
  • Shipped with blue ice
  • This compound library is provided at a concentration of 10 mM in DMSO. A small number of compounds may be provided in different solvents or concentrations due to solubility or stability requirements. Please refer to the specific product information for details.

Product Description Product Description

  • A collection of 17839 small molecule compounds with validated activity for high throughput screening (HTS), high content screening (HCS), cell induction, and target identification;
  • All compounds have clear targets;
  • An effective tool for discovering new with old drugs, cell induction, and new drug target screening;
  • Covers various disease research areas, such as Cancer, Metabolism, Immunology and Cardiovascular system, etc.
  • Detailed compound information with structure, target, activity, IC50 value, and brief introduction;
  • Structurally diverse, medicinally active, and cell permeable;
  • NMR and HPLC validated to ensure high purity and quality;

Advantages Introduction Advantages Introduction

High-Standard Entry Criteria

TargetMol's Bioactive Compounds Library is established upon rigorous entry standards to ensure that every compound included is structurally well-defined and of exceptional purity, verified through multiple analytical techniques such as NMR, HPLC, and LC-MS. Our multi-layered screening mechanism effectively eliminates compounds with ambiguous structures, such as mixtures and polymers. Moreover, we specifically exclude substances like sunscreens, contrast agents, dyes, fragrances, plastic additives, and intermediates—compounds typically lacking biological activity due to their specificity and stability, which generally prevent interactions with biological systems. This meticulous curation reduces time and resource waste caused by ineffective screenings.

Significant Structural Diversity

TargetMol’s Bioactive Compounds Library features extensive scaffold diversity and structural complexity, offering a substantial advantage in drug discovery. Based on the Bemis-Murcko scaffold classification, our library is categorized into 10,102 unique classes, each representing a distinct molecular scaffold, thereby extensively covering a broad chemical space. The compounds range from simple to highly complex structures, providing a diverse foundation for identifying lead compounds with strong affinity and specificity toward target proteins. This structural richness significantly advances pharmaceutical innovation. Whether targeting traditional drug targets or emerging, more challenging ones, our Bioactive Compounds Library offers a wealth of candidate molecules to accelerate the drug development process.

 Bioactive Compound Library
Library Diversity Analysis

Superior Drug-Like Properties

67% of the compounds in TargetMol's Bioactive Compounds Library comply with Lipinski’s "Rule of Five" (Ro5), indicating excellent bioavailability and permeability.

 Bioactive Compound Library  Bioactive Compound Library
 Bioactive Compound Library  Bioactive Compound Library
 Bioactive Compound Library  Bioactive Compound Library

Multidimensional Pharmacokinetic Analysis

A multidimensional evaluation is conducted on TargetMol’s Bioactive Compounds Library, which systematically analyzes three key pharmacological parameters: blood-brain barrier permeability, cardiotoxicity (HERG K+ channel inhibition), and oral absorption performance.

 Bioactive Compound Library  Bioactive Compound Library  Bioactive Compound Library

14% of the compounds can cross the blood-brain barrier, while 86% cannot.
49% of the compounds exhibit cardiotoxicity, while 51% do not.
54% of the compounds are highly orally absorbable.

Diverse Compound Collection

TargetMol's Bioactive Compound Library covers a wide variety of compounds with diverse biological activities. This includes marketed drugs, drug candidates in clinical trials, and compounds with reported biological activities in the literature. The library encompasses not only mainstream signaling pathways and targets but also numerous emerging therapeutic targets. It spans various therapeutic areas, including cancer, cardiovascular diseases, and neurological disorders.

 Bioactive Compound Library  Bioactive Compound Library
 Bioactive Compound Library  Bioactive Compound Library

Regular Updates to Compound Libraries

We ensure our compound libraries remain at the forefront of scientific research by regularly updating our database with compounds mentioned in cutting-edge literature and newly custom-synthesized compounds.

Flexible Packaging Options

We offer a variety of standard packaging sizes (e.g., 30 μL, 50 μL, 100 μL, 250 μL, 1 mg), and we can customize packaging solutions to meet specific needs.

Customized Services

To support specific needs, we offer tailored screening services, including the design and synthesis of customized compound libraries and the execution of personalized screening projects. Our highly flexible service model is designed to efficiently meet unique needs of scientists and accelerate breakthrough discoveries.

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Apoptosis
Endogenous Metabolite
Antibacterial
Autophagy
Antibiotic
5-HT Receptor
Parasite
Antifungal
DNA/RNA Synthesis
AChR
NF-κB
Adrenergic Receptor
COX
Reactive Oxygen Species
Calcium Channel
Dopamine Receptor
Potassium Channel
CDK
HIV Protease
Cytochromes P450
PI3K
Ras
EGFR
Antioxidant
Sodium Channel
Dehydrogenase
Histamine Receptor
PDE
Epigenetic Reader Domain
GABA Receptor
VEGFR
Influenza Virus
TNF
Akt
Virus Protease
iGluR
p38 MAPK
PPAR
TRP/TRPV Channel
GluR
Histone Methyltransferase
Microtubule Associated
Cholinesterase (ChE)
ERK
Caspase
SARS-CoV
HDAC
Nucleoside Antimetabolite/Analog
mTOR
Wnt/beta-catenin
Prostaglandin Receptor
Phosphatase
GPCR
JAK
Bcl-2 Family
Ferroptosis
Topoisomerase
Estrogen Receptor/ERR
NO Synthase
Drug Metabolite
Src
PARP
STAT
Interleukin
MMP
Antiviral
Anti-infection
HCV Protease
Estrogen/progestogen Receptor
PKC
FLT
Adenosine Receptor
AMPK
NMDAR
RAAS
IL Receptor
Opioid Receptor
FGFR
PDGFR
GSK-3
Glucocorticoid Receptor
Mitochondrial Metabolism
Beta Amyloid
TGF-beta/Smad
Androgen Receptor
HSP
HIF/HIF Prolyl-Hydroxylase
TLR
Monoamine Oxidase
Raf
Lipoxygenase
Proteasome
Nrf2
c-Met/HGFR
MAO
MDM-2/p53
MAPK
HBV
Cannabinoid Receptor
ROS
Phospholipase
c-Kit
ATPase
Tyrosinase
Bcr-Abl
HSV
ALK
JNK
Sirtuin
E1/E2/E3 Enzyme
DUB
Integrin
LPL Receptor
Histone Demethylase
Transferase
Serine Protease
Kras
Mitophagy
Glucosidase
Amino Acids and Derivatives
PKA
Antifection
PROTACs
NOS
Aurora Kinase
Tyrosine Kinases
ROCK
Serotonin Transporter
Immunology/Inflammation related
p53
Carbonic Anhydrase
CCR
Casein Kinase
IκB/IKK
P-gp
Gamma-secretase
Reverse Transcriptase
MEK
Angiotensin-converting Enzyme (ACE)
HIF
IGF-1R
Cysteine Protease
Retinoid Receptor
Reductase
Histone Acetyltransferase
Serine/threonin kinase
NOD-like Receptor (NLR)
CXCR
S1P Receptor
Norepinephrine
RIP kinase
Sigma receptor
P2X Receptor
FAK
c-RET
Neurokinin receptor
Proton pump
PERK
Leukotriene Receptor
S6 Kinase
Hedgehog/Smoothened
Aryl Hydrocarbon Receptor
NADPH
CaMK
Acyltransferase
DNA-PK
NOD
TAM Receptor
c-Fms
FAAH
Molecular Glues
transporter
ATM/ATR
Fatty Acid Synthase
Chloride channel
Glucokinase
Trk receptor
DNA Methyltransferase
Progesterone Receptor
Smo
CFTR
HER
Syk
ribosome
Glutathione Peroxidase
Hydroxylase
DPP-4
PLK
HMG-CoA Reductase
Pim
PD-1/PD-L1
Mdm2
Thyroid hormone receptor(THR)
Endothelin Receptor
Thrombin
P2Y Receptor
IRAK
DNA
DHFR
DNA Alkylator/Crosslinker
FXR
Chk
Protease-activated Receptor
Kinesin
DYRK
c-Myc
Rho
YAP
Cholecystokinin Receptor
ROS Kinase
Glucagon Receptor
Complement System
cAMP
LTR
IDO
AhR
ROR
Indoleamine 2,3-Dioxygenase (IDO)
PGE Synthase
ADC Cytotoxin
Xanthine Oxidase
STING
Factor Xa
BTK
SGLT
LPA Receptor
PDK
OXPHOS
LRRK2
Lipase
Liver X Receptor
PAK
Guanylate cyclase
MRP
Antifolate
OX Receptor
IAP
BACE
Neuropeptide Y Receptor
Ligand for E3 Ligase
MAGL
RSV
Vasopressin Receptor
Aromatase
Platelet aggregation
Myosin
DNA Alkylation
Epoxide Hydrolase
Glutaminase
Isocitrate Dehydrogenase (IDH)
Beta-Secretase
Ligands for Target Protein for PROTAC
Ephrin Receptor
IFNAR
Stearoyl-CoA Desaturase (SCD)
Telomerase
Monoamine Transporter
Lipid
IRE1
PAFR
Aminopeptidase
GTPase
GNRH Receptor
PAI-1
Pyroptosis
GPCR19
PI4K
CaSR
Photosensitizer
Melanocortin Receptor
ABC Transporter
Necroptosis
CSF-1R
Monocarboxylate transporter
Arrestin
LDL
MicroRNA
GST
GHSR
Bradykinin Receptor
PTEN
Acetyl-CoA Carboxylase
NADPH-oxidase
Neurotensin Receptor
Somatostatin
Tie-2
Free radical scavengers
Liposome
BCRP
Discoidin Domain Receptor (DDR)
NR4A
MyD88
DNA gyrase
FKBP
MNK
UGT
Na+/Ca2+ Exchanger
NAMPT
ATG
Bcl-6
GRK
Phosphorylase
Melatonin Receptor
GPX
Apelin receptor
Dynamin
OAT
MLK
PKM
MIF
Survivin
Arginase
ATP Citrate Lyase
Porcupine
OCT
Neprilysin
SGK
Imidazoline Receptor
GlyT
Wee1
IKZF
Annexin A
SIK
FLAP
Prolyl Endopeptidase (PREP)
LIM Kinase
PYK2
Methionine Adenosyltransferase (MAT)
p97
CRFR
Carboxypeptidase
Oxytocin Receptor
Gap Junction Protein
cGAS
p62
MT Receptor
Bombesin Receptor
AAK1
Amylase
CGRP Receptor
APC/C
Protease
Adenylyl Cyclase
CRM1
PAD
ASK
DAPK
HCN Channel
TSH Receptor
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RANKL/RANK
Melanin-concentrating Hormone Receptor (MCHR)
Thrombopoietin Receptor
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CAT
MELK
REV-ERB
NEDD8
Hippo pathway
Arp2/3 Complex
TOPK
Decarboxylase
FOXO
Adenosine Deaminase
MALT
MTP
Galectin
KLF
Vitamin
AIM2
CD38
CD73
Cell wall
CETP
AAK1 (AP2 associated kinase 1)
ACK1
Succinate Receptor 1 (SUCNR1)
E3 Ligase Ligand-Linker Conjugate
Neuropeptide FF Receptor
RAR/RXR
DprE1
MRGPR
BMI-1
Cell Cycle Arrest
MTH1
Orphan Receptor
ASBT
Cuproptosis
gp120/CD4
ASCT
VDAC
Adiponectin Receptor
PROTAC Linker
Advanced Glycation End Products
Hck
Na-K-Cl cotransporter
FOXO3
Taste receptor
NPC1L1
LDLR
Hexokinase
PGK1
EBI2/GPR183
CPT
Factor VIIa
Endonuclease
PSMA
HuR
Glutathione reductase
FABP
KSP
Cadherin
GluCls
Haspin Kinase
NEDD4-1
Transaminase
Mucin
ADC Linker
GSNOR
Y Box Binding Protein 1
GDNF
VDA
PARG(Poly(ADP-ribose) Glycohydrolase)
Photosystem (PS)
Transketolase
Piezo Channel
NUDIX hydrolase
Fas/FasL
hCE
TMV
Integrase
PACAP
Huntingtin
RXFP receptor
Lysosomal Autophagy
ATTECs
Glyoxalase
Glutaminyl Cyclase
Ferroportin
OLIG2
stilbene oxidase
N-Acetylglucosaminyltransferase
Anion Exchanger
glycosidase
CD74
Procollagen C Proteinase
Stemness kinase
Early 2 Factor (E2F)
Poly(ADP-ribose) Glycohydrolase (PARG)
Aconitase
Motilin Receptor
Thioredoxin
Neuropeptide W
Enteropeptidase (EP)
CYP19A1
B7
HCAR
Target Protein Ligand-Linker Conjugate
AUTACs
Fer/FerT kinase
Tight Junction Protein
MAP3K
Urea Transporter
IGF-2R
Sodium-dependent phosphate transporter
PGC-1α
NMU2R
Drug-Linker Conjugates for ADC
NMUR

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