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
24,653Navigate 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
102,664Explore 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)
19,717Find 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 (where available)—to build screening and validation sets.
By Disease (DOID)
8,793Shop 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.
Popular Products
- Nebivolol hydrochloride● In Stock — US Item #: N129836View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol;hydrochloride
- SMILES
- C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O.Cl
- InChIKey
- JWEXHQAEWHKGCW-BIISKSHESA-N
- InChI
- show more
- Synonyms
- DTXSID1049065 | R 065824 hydrochloride | AKOS030228370 | (+/-)-[2R*(1S*5S*(S*))]-alpha,alpha'-[Iminobis(methylene)bis...
- Necrostatin-1CAS: 64419-92-7 Formula: C12H11N3OS Molecular Weight: 245.3◐ .Made to order · 8–12 wks Item #: N276209View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
- SMILES
- C1=CC=C2C(=C1)C(=CN2)CC3C(=O)NC(=S)N3
- InChIKey
- MPLRRPKKFHUEEL-UHFFFAOYSA-N
- InChI
- 1S/C12H11N3OS/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)
- Synonyms
- 5-(Indole-3-yl)methyl-2-thioxo-imidazolidin-4-one | Nec-1i | 5-(1H-Indol-3-ylmethyl)-2-thioxo-imidazolidin-4-one | 5-...
- Rehmannioside D● In Stock — US Item #: R304712View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- show more
- SMILES
- C1=COC(C2C1(C(C=C2CO)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
- InChIKey
- JQEFRKPLHFKTFL-SNQOEBIKSA-N
- InChI
- show more
- Synonyms
- Rehmannioside D|Rhmannioside D|81720-08-3|(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydro...
- NeurodazineCAS: 937807-66-4 Formula: C27H21ClN2O3 Molecular Weight: 456.93◐ .Made to order · 8–12 wks Item #: N275013View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-[5-(3-chlorophenyl)furan-2-yl]-4,5-bis(4-methoxyphenyl)-1H-imidazole
- SMILES
- COC1=CC=C(C=C1)C2=C(N=C(N2)C3=CC=C(O3)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)OC
- InChIKey
- FEEOFPAEDSMOTO-UHFFFAOYSA-N
- InChI
- 1S/C27H21ClN2O3/c1-31-21-10-6-17(7-11-21)25-26(18-8-12-22(32-2)13-9-18)30-27(29-25)24-15-14-23(33-24)19-4-3-5-20(28)16-19/h3-16H,1-2H3,(H,29,30)
- Synonyms
- Neurodazine - CAS 937807-66-4 | Q27166384 | BRD-K22631935-001-01-9 | CHEBI:94546 | NCGC00344091-03 | 2-[5-(3-Chloro-p...
- NeuropathiazolCAS: 880090-88-0 Formula: C19H18N2O2S Molecular Weight: 338.42● In Stock — US Item #: N287361View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- ethyl 4-[methyl-(2-phenyl-1,3-thiazol-4-yl)amino]benzoate
- SMILES
- CCOC(=O)C1=CC=C(C=C1)N(C)C2=CSC(=N2)C3=CC=CC=C3
- InChIKey
- MGKYEWWFHSESJN-UHFFFAOYSA-N
- InChI
- 1S/C19H18N2O2S/c1-3-23-19(22)15-9-11-16(12-10-15)21(2)17-13-24-18(20-17)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3
- Synonyms
- AKOS015919526 | BCPP000150 | Ethyl 4-(methyl(2-phenylthiazol-4-yl)amino)benzoate;Neuropathiazol | SCHEMBL8238620 | BC...
- Ni(2+)-α,β,γ,δ-tetra(4-chlorophenyl)porphine◐ .Made to order · 8–12 wks Item #: N304044View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- nickel;5,10,15,20-tetrakis(4-chlorophenyl)-21,23-dihydroporphyrin
- SMILES
- C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)Cl)C8=CC=C(C=C8)Cl)C=C4)C9=CC=C(C=C9)Cl)N3)Cl.[Ni]
- InChIKey
- GSCAZALWBWGJQI-UHFFFAOYSA-N
- InChI
- show more
- NicaravenCAS: 79455-30-4 Formula: C15H16N4O2 Molecular Weight: 284.313● In Stock — US Item #: N129492View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- N-[2-(pyridine-3-carbonylamino)propyl]pyridine-3-carboxamide
- SMILES
- CC(CNC(=O)C1=CN=CC=C1)NC(=O)C2=CN=CC=C2
- InChIKey
- KTXBOOWDLPUROC-UHFFFAOYSA-N
- InChI
- 1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)
- Synonyms
- 1-Propanone, 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)- | DTXCID4026189 | 3-Pyridinecarboxamide, N,N'-(1-methyl-...
- PD 168568 dihydrochloride◐ .Made to order · 8–12 wks Item #: P286945View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one;dihydrochloride
- SMILES
- CC1=C(C=C(C=C1)N2CCN(CC2)CCC3C4=CC=CC=C4C(=O)N3)C.Cl.Cl
- InChIKey
- RMNWLEGGYCVHFD-UHFFFAOYSA-N
- InChI
- 1S/C22H27N3O.2ClH/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21;;/h3-8,15,21H,9-14H2,1-2H3,(H,23,26);2*1H
- Synonyms
- 3-[2-[4-(3,4-dimethylphenyl)-1-piperazinyl]ethyl]-2,3-dihydro-1H-isoindol-1-one dihydrochloride | J-013815 | 3-(2-(4-...
- Rimonabant, Cannabinoid CB1 receptor antagonistCAS: 168273-06-1 EC Number: 685-399-5 PubChem CID: 104850 Formula: C22H21Cl3N4O Molecular Weight: 463.79● In Stock — US Item #: R125003View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
- SMILES
- CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
- InChIKey
- JZCPYUJPEARBJL-UHFFFAOYSA-N
- InChI
- 1S/C22H21Cl3N4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-9-17(24)13-18(19)25)21(14)15-5-7-16(23)8-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30)
- Synonyms
- 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide | s3021 | (N-(Piperid...
- Ro 106-9920◐ .Made to order · 8–12 wks Item #: R275684View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 6-(benzenesulfinyl)tetrazolo[1,5-b]pyridazine
- SMILES
- C1=CC=C(C=C1)S(=O)C2=NN3C(=NN=N3)C=C2
- InChIKey
- JFSXSNSCPNFCDM-UHFFFAOYSA-N
- InChI
- 1S/C10H7N5OS/c16-17(8-4-2-1-3-5-8)10-7-6-9-11-13-14-15(9)12-10/h1-7H
- Synonyms
- 6-(benzenesulfinyl)tetrazolo[1,5-b]pyridazine | NSC793725 | NSC-793725 | SR-01000597505 | NCGC00025292-02 | BRD-A5313...
- Ro 25-6981 maleateCAS: 1312991-76-6 Formula: C22H29NO2 · C4H4O4 Molecular Weight: 455.54● In Stock — US Item #: R286587View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-[(1R,2S)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpropyl]phenol;(Z)-but-2-enedioic acid
- SMILES
- CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O.C(=CC(=O)O)C(=O)O
- InChIKey
- FYJZEHCQSUBZDY-SEELMCCHSA-N
- InChI
- show more
- Synonyms
- Ro 25-6981 maleate salt | 1-Piperidinepropanol | α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, ( αR,βS)-, (2Z)-2-bu...
- Rhodol● In Stock — US Item #: R275238View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 3'-amino-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
- SMILES
- C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)N)OC5=C3C=CC(=C5)O
- InChIKey
- OKFGUUIODGPPLE-UHFFFAOYSA-N
- InChI
- 1S/C20H13NO4/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20/h1-10,22H,21H2
- Synonyms
- DTXSID90487447 | SCHEMBL12203251 | 3'-amino-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one | AGN-PC-0NII4Q | Spiro...
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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.