Explore small molecules, screening libraries, and tool compounds for discovery research. Browse by target, pathway, or ligand family to quickly find inhibitors, agonists, and chemical probes, with searchable structure/CAS data and supporting documents (SDS/COA where available).
By Target / Pathway / Disease
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Ready-to-screen compound libraries and focused sets for hit discovery. Browse libraries by target class, pathway, scaffold, or application, and review size, format, and compound information to build screening panels.Customize Your Screening Library to choose compounds, format, and volume, and we’ll prepare a ready-to-use set for you.Customize Your Screening Library
Ligand families
24,635Navigate small molecules by ligand family or scaffold to build focused sets and explore structure–activity relationships. This category groups related chemotypes, helping you select analogs, fragments, and tool molecules for discovery research.
ADC-focused building blocks and tools to support antibody–drug conjugate research. Explore payloads, linkers, conjugation reagents, and related small-molecule components (where available) for designing and evaluating ADC constructs.
PROTAC
2,814PROTAC and targeted protein degradation tools for discovery research. Browse degrader-related ligands, linkers, and building blocks (where available) to assemble or screen PROTAC designs, with clear identifiers for efficient selection.
By Signaling Pathways
102,621Explore pathway-focused tool compounds to study and modulate key signaling cascades. Browse small molecules grouped by signaling pathway to support mechanism studies, phenotypic assays, and target validation, with clear identifiers for fast searching.
By Target (DTO)
19,694Find bioactive small molecules organized by protein target (DTO). Quickly locate tool compounds for specific targets and compare identifiers such as structure, CAS, and synonyms—plus supporting documents —to build screening and validation sets.
By Disease (DOID)
8,779Shop small molecules and tool compounds organized by disease area (DOID). Discover chemical probes, libraries, and related products mapped to therapeutic areas to help assemble compound sets for screening, pathway exploration, and model studies.
Products
- MK-3903CAS: 1219737-12-8 Formula: C27H19ClN2O3 Molecular Weight: 454.9● In Stock — US warehouse, ships to EU* Item #: M414191View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 5-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
- SMILES
- CC1=C(C=C(C=C1)OC2=NC3=C(N2)C=C(C(=C3)C4=CC=C(C=C4)C5=CC=CC=C5)Cl)C(=O)O
- InChIKey
- FIKQZQDYGXAUHC-UHFFFAOYSA-N
- InChI
- show more
- MK-4101CAS: 935273-79-3 Formula: C24H24F5N5O Molecular Weight: 493.47● In Stock — US warehouse, ships to EU* Item #: M413943View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 5-(3,3-difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
- SMILES
- CN1C(=NN=C1C23CCC(CC2)(CC3)C4=NOC(=N4)C5CC(C5)(F)F)C6=CC=CC=C6C(F)(F)F
- InChIKey
- HKJOIWLYDJCTQR-UHFFFAOYSA-N
- InChI
- 1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
- Synonyms
- 5-(3,3-difluorocyclobutyl)-3-(4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-y...
- MK-4101CAS: 935273-79-3 Formula: C24H24F5N5O Molecular Weight: 493.4710mM in DMSO● In Stock — US warehouse, ships to EU* Item #: M426991View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 5-(3,3-difluorocyclobutyl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
- SMILES
- CN1C(=NN=C1C23CCC(CC2)(CC3)C4=NOC(=N4)C5CC(C5)(F)F)C6=CC=CC=C6C(F)(F)F
- InChIKey
- HKJOIWLYDJCTQR-UHFFFAOYSA-N
- InChI
- 1S/C24H24F5N5O/c1-34-17(15-4-2-3-5-16(15)24(27,28)29)31-32-20(34)22-9-6-21(7-10-22,8-11-22)19-30-18(35-33-19)14-12-23(25,26)13-14/h2-5,14H,6-13H2,1H3
- Synonyms
- 5-(3,3-difluorocyclobutyl)-3-(4-(4-methyl-5-(2-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-yl)bicyclo[2.2.2]octan-1-y...
- MGH-CP110mM in DMSO● In Stock — US warehouse, ships to EU* Item #: M426725View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- N-[4-(1-adamantyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
- SMILES
- C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)NC(=O)CSC5=NC=NN5
- InChIKey
- UUKXOVBCMOZQNC-UHFFFAOYSA-N
- InChI
- 1S/C20H24N4OS/c25-18(11-26-19-21-12-22-24-19)23-17-3-1-16(2-4-17)20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,23,25)(H,21,22,24)
- Synonyms
- MGH-CP1|896657-58-2|N-[4-(adamantan-1-yl)phenyl]-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide|2-((1H-1,2,4-Triazol-5-yl...
- MI 2CAS: 1047953-91-2 Formula: C19H17Cl3N4O3 Molecular Weight: 455.7210mM in DMSO● In Stock — US warehouse, ships to EU* Item #: M420460View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]acetamide
- SMILES
- COCCOC1=NN(C(=N1)C2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)NC(=O)CCl
- InChIKey
- TWJGQZBSEMDPQP-UHFFFAOYSA-N
- InChI
- 1S/C19H17Cl3N4O3/c1-28-8-9-29-19-24-18(12-2-7-15(21)16(22)10-12)26(25-19)14-5-3-13(4-6-14)23-17(27)11-20/h2-7,10H,8-9,11H2,1H3,(H,23,27)
- Synonyms
- 2-Chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1H-1,2,4-triazol-1-yl]phenyl]acetamide
- MI-136CAS: 1628316-74-4 Formula: C23H21F3N6S Molecular Weight: 470.5110mM in DMSO● In Stock — US warehouse, ships to EU* Item #: M421991View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
- SMILES
- C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=CC5=C(C=C4)NC(=C5)C#N
- InChIKey
- PSOJDGBGVBEYJX-UHFFFAOYSA-N
- InChI
- show more
- Synonyms
- 1H-Indole-2-carbonitrile,5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-pipe...
- MI-463CAS: 1628317-18-9 Formula: C24H23F3N6S Molecular Weight: 484.54● In Stock — US warehouse, ships to EU* Item #: M413841View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
- SMILES
- CC1=C(C=CC2=C1C=C(N2)C#N)CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(F)(F)F
- InChIKey
- DZACSLYTXLZAAF-UHFFFAOYSA-N
- InChI
- show more
- Synonyms
- 1H-Indole-2-carbonitrile,4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]�...
- MI-463CAS: 1628317-18-9 Formula: C24H23F3N6S Molecular Weight: 484.5410mM in DMSO● In Stock — US warehouse, ships to EU* Item #: M421992View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
- SMILES
- CC1=C(C=CC2=C1C=C(N2)C#N)CN3CCC(CC3)NC4=C5C=C(SC5=NC=N4)CC(F)(F)F
- InChIKey
- DZACSLYTXLZAAF-UHFFFAOYSA-N
- InChI
- show more
- Synonyms
- 1H-Indole-2-carbonitrile,4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]�...
- MI-503CAS: 1857417-13-0 Formula: C28H27F3N8S Molecular Weight: 564.63Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. 10mM in DMSO● In Stock — US warehouse, ships to EU* Item #: M408598View ProductPricing & Pack Sizes
Technical Identifiers
- Synonyms
- 1H-Indole-2-carbonitrile, 4-methyl-1-(1H-pyrazol-4-ylmethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno...
- MDR-652CAS: 1933528-96-1 Formula: C22H23ClFN3O2S Molecular Weight: 447.95● In Stock — US warehouse, ships to EU* Item #: M412573View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 1-[[2-tert-butyl-4-(3-chlorophenyl)-1,3-thiazol-5-yl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
- SMILES
- CC(C)(C)C1=NC(=C(S1)CNC(=O)NC2=CC(=C(C=C2)CO)F)C3=CC(=CC=C3)Cl
- InChIKey
- HKMPJRGWSUCANB-UHFFFAOYSA-N
- InChI
- 1S/C22H23ClFN3O2S/c1-22(2,3)20-27-19(13-5-4-6-15(23)9-13)18(30-20)11-25-21(29)26-16-8-7-14(12-28)17(24)10-16/h4-10,28H,11-12H2,1-3H3,(H2,25,26,29)
- Synonyms
- N-[[4-(3-chlorophenyl)-2-(1,1-dimethylethyl)-5-thiazolyl]methyl]-N'-[3-fluoro-4-(hydroxymethyl)phe...
- MELK-8a hydrochlorideCAS: 2096992-20-8 Formula: C25H33ClN6O Molecular Weight: 469.02● In Stock — US warehouse, ships to EU* Item #: M412380View ProductPricing & Pack Sizes
Technical Identifiers
- Synonyms
- MELK-8a HCl
- MI-136CAS: 1628316-74-4 Formula: C23H21F3N6S Molecular Weight: 470.51● In Stock — US warehouse, ships to EU* Item #: M413840View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
- SMILES
- C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=CC5=C(C=C4)NC(=C5)C#N
- InChIKey
- PSOJDGBGVBEYJX-UHFFFAOYSA-N
- InChI
- show more
- Synonyms
- 1H-Indole-2-carbonitrile,5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-pipe...
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Frequently Asked Questions
What does the By Target/Pathway/Disease listing cover?
It groups compounds associated with targets in By Target/Pathway/Disease, organised so you can move from the pathway to an individual target and then to a specific chemotype. Each entry carries structure, CAS number, and reported activity.
How is By Target/Pathway/Disease organised?
By Target/Pathway/Disease is broken down into Compound Libraries, PROTACs, molecular glues and other degraders and Antibody-drug Conjugates(ADC). Compounds acting on more than one node appear under each relevant target.
How do I choose compounds for By Target/Pathway/Disease research?
For By Target/Pathway/Disease, pick a well-characterised reference compound for the node you want to perturb, and pair it with a structurally unrelated compound hitting the same target — that is the cleanest way to separate pathway effects from off-target ones. Check potency, selectivity, and cell permeability against your assay format. All products are supplied for professional research and development use only, and are not for use in humans, animals, diagnostics, or therapy.
How do I find a specific compound within By Target/Pathway/Disease?
Search By Target/Pathway/Disease by compound name, CAS number, or SMILES, or drill down through the target listing. Unlisted compounds and bulk quantities: [email protected]. We supply verified businesses, research institutions, universities, and government agencies.