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
24,642Navigate 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
102,635Explore 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)
19,700Find 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)
8,782Shop 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
- Acetyl-O-methyl-D-tyrosineCAS: 70601-62-6 Formula: C12H15NO4 Molecular Weight: 237.25● In Stock — US warehouse, ships to EU* Item #: A354260View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (2R)-2-acetamido-3-(4-methoxyphenyl)propanoic acid
- SMILES
- CC(=O)NC(CC1=CC=C(C=C1)OC)C(=O)O
- InChIKey
- HRUASHPCEMXOMR-LLVKDONJSA-N
- InChI
- 1S/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1
- Synonyms
- N-Acetyl-O-Methyl-D-Tyrosine | AC-D-TYR(ME)-OH
- Acetyl-O-methyl-L-tyrosineCAS: 28047-05-4 Formula: C12H15NO4 Molecular Weight: 237.25Solid ≥98%● In Stock — US warehouse, ships to EU* Item #: A354424View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (2S)-2-acetamido-3-(4-methoxyphenyl)propanoic acid
- SMILES
- CC(=O)NC(CC1=CC=C(C=C1)OC)C(=O)O
- InChIKey
- HRUASHPCEMXOMR-NSHDSACASA-N
- InChI
- 1S/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m0/s1
- Synonyms
- Acetyl-O-methyl-L-tyrosine | Ac-L-Tyr(Me)-OH | SCHEMBL4361126 | N-Acetyl-4-methoxy-L-phenylalanine | MFCD00026170 | (...
- IKK-16 (IKK Inhibitor VII)● In Stock — US warehouse, ships to EU* Item #: I129698View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- [4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
- SMILES
- C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5
- InChIKey
- BWZJBXAPRCVCKQ-UHFFFAOYSA-N
- InChI
- show more
- Synonyms
- (4-((4-(1-Benzothiophen-2-yl)pyrimidin-2-yl)amino)phenyl)(4-pyrrolidin-1-ylpiperidin-1-yl)methanone | 873225-46-8 (fr...
- ICG-001CAS: 847591-62-2 Formula: C33H32N4O4 Molecular Weight: 548.63● In Stock — US warehouse, ships to EU* Item #: I127832View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide
- SMILES
- C1CN(C2CN(C(=O)C(N2C1=O)CC3=CC=C(C=C3)O)CC4=CC=CC5=CC=CC=C54)C(=O)NCC6=CC=CC=C6
- InChIKey
- HQWTUOLCGKIECB-XZWHSSHBSA-N
- InChI
- show more
- Synonyms
- ICG 001 | ICG001 | (6s,9as)-hexahydro-6-((4-hydroxyphenyl)methyl)-8-(1-naphthalenylmethyl)-4,7-dioxo-n-(phenylmethyl)...
- Desmethyl YM298198 hydrochlorideCAS: 299901-57-8 Formula: C17H20N4OS.HCl Molecular Weight: 364.89◐ .Made to order · 8–12 wks Item #: D274986View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 7-amino-N-cyclohexyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide
- SMILES
- CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)NC4CCCCC4
- InChIKey
- VWOMTTIMBHBPBI-UHFFFAOYSA-N
- InChI
- 1S/C17H20N4OS/c1-10-15(16(22)19-12-5-3-2-4-6-12)23-17-20-13-8-7-11(18)9-14(13)21(10)17/h7-9,12H,2-6,18H2,1H3,(H,19,22)
- Synonyms
- 6-Amino-N-cyclohexyl-3-methylthiazolo[3,2-a]benzimidazole-2-carboxamidehydrochloride
- ALLMCAS: 136632-32-1 Formula: C19H35N3O4S Molecular Weight: 401.56◐ .Made to order · 8–12 wks Item #: A275929View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (2S)-2-acetamido-4-methyl-N-[4-methyl-1-[(4-methylsulfanyl-1-oxobutan-2-yl)amino]-1-oxopentan-2-yl]pentanamide
- SMILES
- CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCSC)C=O)NC(=O)C
- InChIKey
- RJWLAIMXRBDUMH-CGZBRXJRSA-N
- InChI
- show more
- Synonyms
- RJWLAIMXRBDUMH-CGZBRXJRSA-N | Ac-Leu-Leu-methional | (2S)-2-acetamido-4-methyl-N-[4-methyl-1-[[4-(methylthio)-1-oxobu...
- ALLNCAS: 110044-82-1 Formula: C20H37N3O4 Molecular Weight: 383.54● In Stock — US warehouse, ships to EU* Item #: A274819View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]pentanamide
- SMILES
- CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C
- InChIKey
- FMYKJLXRRQTBOR-BZSNNMDCSA-N
- InChI
- show more
- Synonyms
- Calpain inhibitor I;Ac-LLnL-CHO;ALLN | DTXSID70911457 | KBioGR_000279 | MG 101 | 2-[(1-Hydroxyethylidene)amino]-N-{1-...
- Desmethyl-YM 298198CAS: 1177767-57-5 Formula: C17H20N4OS•HCl Molecular Weight: 364.89◐ .Made to order · 8–12 wks Item #: D288246View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 7-amino-N-cyclohexyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazole-2-carboxamide;hydrochloride
- SMILES
- CC1=C(SC2=NC3=C(N12)C=C(C=C3)N)C(=O)NC4CCCCC4.Cl
- InChIKey
- SWKZWXJQIDXGLX-UHFFFAOYSA-N
- InChI
- 1S/C17H20N4OS.ClH/c1-10-15(16(22)19-12-5-3-2-4-6-12)23-17-20-13-8-7-11(18)9-14(13)21(10)17;/h7-9,12H,2-6,18H2,1H3,(H,19,22);1H
- Synonyms
- 6-Amino-N-cyclohexyl-3-methylthiazolo[3,2-a]benzimidazole-2-carboxamide hydrochloride
- Deferasirox, Iron chelating agentSolid ≥99%● In Stock — US warehouse, ships to EU* Item #: D126658View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
- SMILES
- C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
- InChIKey
- BOFQWVMAQOTZIW-UHFFFAOYSA-N
- InChI
- 1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
- Synonyms
- Exjade | ICL 670 | 4-(3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl)benzoic acid | Deferasirox 100 microg/mL in Acet...
- ICI 199,441 hydrochloride● In Stock — US warehouse, ships to EU* Item #: I288834View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide;hydrochloride
- SMILES
- CN(C(CN1CCCC1)C2=CC=CC=C2)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
- InChIKey
- VFLWVWZSDBTGQJ-VEIFNGETSA-N
- InChI
- show more
- Synonyms
- ICI-199441 HCl | ICI-199441 hydrochloride | 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]a...
- ICI 204,448 hydrochloride● In Stock — US warehouse, ships to EU* Item #: I287848View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- 2-[3-[1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid;hydrochloride
- SMILES
- CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
- InChIKey
- FNDGLVOYAQNQPE-UHFFFAOYSA-N
- InChI
- show more
- Synonyms
- I-122 | ICI-204,448 | NCGC00261389-01 | SCHEMBL3167955 | LP00704 | SMR001230677 | J-004474 | 2-(3-(1-(2-(3,4-Dichloro...
- Pramipexole dihydrochlorideCAS: 104632-25-9 EC Number: 629-842-2 PubChem CID: 119569 Formula: C10H19Cl2N3S Molecular Weight: 284.25● In Stock — US warehouse, ships to EU* Item #: P165634View ProductPricing & Pack Sizes
Technical Identifiers
- IUPAC Name
- (6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride
- SMILES
- CCCNC1CCC2=C(C1)SC(=N2)N.Cl.Cl
- InChIKey
- QMNWXHSYPXQFSK-KLXURFKVSA-N
- InChI
- 1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m0../s1
- Synonyms
- ANHYDROUS PRAMIPEXOLE HYDROCHLORIDE | Pramipexole Dihydrochloride Anhydrous | pramipexole hydrochloride anhydrous | E...
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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.