Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	DL
Ref Reference (pH 7)	-0.39	4.06	-18.68	2	4	0	57	152.182	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.67	-44.86	1	4	-1	54	151.174	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.66	-43.68	1	4	-1	54	151.174	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
MP	300 - 302	Enamine Building Blocks
MP	300...302	Enamine Building Blocks
Mp [°C]	313	Acros Organics
MP	315°(dec.)	Oakwood Chemical
MP	324 - 326	Enamine Building Blocks
MP	324...326	Enamine Building Blocks
Notes	6-Mercaptopurine is an antineoplastic agent which acts asan antimetabolite. It is an analogue of the natural purines hypoxanthine and adenine	Apollo Scientific Bioactives
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
M.P	>300 °C	Indofine
Indications	antiinflammatory	KeyOrganics Bioactives
Therapy	antineoplastic, purine antimetabolite	SMDC Iconix
Melting_Point	ca 315? dec.	Alfa-Aesar
Melting_Point	ca 315° dec.	Alfa-Aesar
PUBCHEM_PATENT_ID	EP0253412A2; EP0493642A1; EP0521463A2; EP0521463A3; EP0754046A1; US3309358; US3935184; US5142051; US5290773; US5514798; US5631259; US5641763; US5686629; US5869467; US5869468; US6060463; WO1995026734A1	IBM Patent Data
PUBCHEM_PATENT_ID	EP0754046A1; US5869468; US6060463; WO1995026734A1	IBM Patent Data
Patent Database Links	EP1498127; EP1537858; EP1538164; EP1568379; EP1611879; EP1717247; EP1719527; EP1728863; EP1738759; EP1803810; EP1813609; EP1834637; EP1849480; EP1881000; EP1911449; EP1932527; EP1947113; US2004254182; US2005002945; US2005009845; US2005096381; US2005187267	ChEBI
H phrase	H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed	Acros Organics
SOLUBILITY	INSOLUBLE	Indofine
Indications	leukaemia	KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-8526; NCC_SUPPLIER_SAMPLE_COMMENTS : YELLOW POWDER	NIH Clinical Collection via PubChem
UniProt Database Links	NEPI_ECO27; NEPI_ECO57; NEPI_ECOBW; NEPI_ECOK1; NEPI_ECOL5; NEPI_ECOL6; NEPI_ECOLI; NEPI_ECOUT; NEPI_SALCH; NEPI_SALEP; NEPI_SALG2; NEPI_SALPA; NEPI_SALPB; NEPI_SALPC; NEPI_SALPK; NEPI_SALTI; NEPI_SALTY; NEPI_SHIBS; NEPI_SHIDS; NEPI_SHIF8; NEPI_SHIFL; NEP	ChEBI
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-8526; SUPPLIER_COMMENTS: YELLOW POWDER	NIH Clinical Collection via PubChem
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z100081-3-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other	Other	150	0.96	Functional ≤ 10μM
Z50425-15-O	Plasmodium Falciparum (cluster #15 Of 22), Other	Other	2000	0.80	Functional ≤ 10μM
Z80064-3-O	CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other	Other	1000	0.84	Functional ≤ 10μM
Z80068-2-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #2 Of 5), Other	Other	1000	0.84	Functional ≤ 10μM
Z80125-5-O	DU-145 (Prostate Carcinoma) (cluster #5 Of 9), Other	Other	2000	0.80	Functional ≤ 10μM
Z80193-6-O	L1210 (Lymphocytic Leukemia Cells) (cluster #6 Of 12), Other	Other	24	1.07	Functional ≤ 10μM
Z80224-4-O	MCF7 (Breast Carcinoma Cells) (cluster #4 Of 14), Other	Other	5800	0.73	Functional ≤ 10μM
Z80295-4-O	MT4 (Lymphocytes) (cluster #4 Of 8), Other	Other	100	0.98	Functional ≤ 10μM
Z80936-3-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other	Other	7	1.14	Functional ≤ 10μM
Z81020-5-O	HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other	Other	8000	0.71	Functional ≤ 10μM
Z81247-5-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #5 Of 9), Other	Other	4100	0.75	Functional ≤ 10μM
Z80178-1-O	J774.A1 (Macrophage Cells) (cluster #1 Of 2), Other	Other	3	1.19	ADME/T ≤ 10μM
Z80936-3-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #3 Of 4), Other	Other	7	1.14	ADME/T ≤ 10μM
Z81244-2-O	J774 (Macrophage Cells) (cluster #2 Of 3), Other	Other	3	1.19	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80064	Z80064	CCRF-CEM (T-cell Leukemia)	1000	0.84	Functional ≤ 10μM
Z80068	Z80068	CCRF-SB (Lymphoblastic Leukemia Cells)	1000	0.84	Functional ≤ 10μM
Z80125	Z80125	DU-145 (Prostate Carcinoma)	2000	0.80	Functional ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	7	1.14	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	2900	0.78	Functional ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	8000	0.71	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	20	1.08	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	1400	0.82	Functional ≤ 10μM
Z80295	Z80295	MT4 (Lymphocytes)	100	0.98	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	149.5	0.96	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1300	0.82	Functional ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	7	1.14	ADME/T ≤ 10μM
Z81244	Z81244	J774 (Macrophage Cells)	3	1.19	ADME/T ≤ 10μM
Z80178	Z80178	J774.A1 (Macrophage Cells)	3	1.19	ADME/T ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (195)
Vendors (50)
Annotations (17)
Representations (3)
Notes (27)
Targets (14)
Clustered (14)
Reactome (0)
Rings (0)
Analogs (0)