Note Type	Comments	Provided By
Mp [°C]	197 - 198	Acros Organics
MP	214	TCI
ALOGPS_SOLUBILITY	4.38e+01 g/l	DrugBank-approved
Purity	95%	Fluorochem
Purity	97%	APIChem
Indications	antineoplastic, antiviral	KeyOrganics Bioactives
Therapy	antineoplastic, antiviral, antimetabolite	SMDC Pharmakon
Melting_Point	ca 215? dec.	Alfa-Aesar
Melting_Point	ca 215° dec.	Alfa-Aesar
UniProt Database Links	DCK_HUMAN; KPCD1_HUMAN; KPCD1_MOUSE; KPCD1_RAT; MKNK2_HUMAN	ChEBI
PUBCHEM_PATENT_ID	EP0339075A1; EP0339075B1; EP0360626A1; EP0934331A2; US4963469; US5190926; US5470838; US5583117; US5677441; US5747319; US5756704; US5916556; WO1989003837A1; WO1998004714A1; WO1998006877A2; WO1998008856A2	IBM Patent Data
Patent Database Links	EP0819433; EP1498127; EP1535624; EP1537858; EP1538164; EP1552841; EP1568379; EP1574499; EP1580188; EP1584686; EP1611879; EP1676576; EP1710256; EP1717247; EP1719527; EP1728863; EP1738759; EP1746099; EP1772452; EP1803810; EP1813609; EP1834637; EP1849480; EP	ChEBI
H phrase	H317: May cause an allergic skin reaction	Acros Organics
H phrase	H317: May cause an allergic skin reaction; H319: Causes serious eye irritation; H361d: Suspected of damaging the unborn child	Acros Organics
Indications	leukaemia, antiviral	KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101401	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
P phrase	P201: Obtain special instructions before use; 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 d	Acros Organics
P phrase	P280: Wear eye protection/face protection	Acros Organics
P phrase	P280: Wear eye protection/face protection; P281: Use personal protective equipment as required; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minute	Acros Organics
R phrase	R36: Irritating to eyes.	Acros Organics
R phrase	R36: Irritating to eyes.; R43: May cause sensitisation by skin contact.; R63: Possible risk of harm to the unborn child.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.	Acros Organics
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101401	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
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	2000	0.47	Functional ≤ 10μM
Z50602-2-O	Human Herpesvirus 1 (cluster #2 Of 5), Other	Other	300	0.54	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	20	0.63	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	90	0.58	Functional ≤ 10μM
Z80067-1-O	CCRF-HSB-2 (T-cell Leukemia Cells) (cluster #1 Of 1), Other	Other	150	0.56	Functional ≤ 10μM
Z80100-1-O	COLO 320 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	40	0.61	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	8000	0.42	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	530	0.52	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	66	0.59	Functional ≤ 10μM
Z80186-1-O	K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other	Other	500	0.52	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	50	0.60	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	100	0.58	Functional ≤ 10μM
Z80224-9-O	MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other	Other	620	0.51	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	10	0.66	Functional ≤ 10μM
Z80362-6-O	P388 (Lymphoma Cells) (cluster #6 Of 8), Other	Other	140	0.56	Functional ≤ 10μM
Z80429-1-O	RPMI 6410 (cluster #1 Of 1), Other	Other	60	0.59	Functional ≤ 10μM
Z80466-1-O	SF268 (cluster #1 Of 4), Other	Other	7680	0.42	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	1000	0.49	Functional ≤ 10μM
Z80500-1-O	SNB-7 (cluster #1 Of 1), Other	Other	1000	0.49	Functional ≤ 10μM
Z80678-1-O	AMML Cell Line (cluster #1 Of 1), Other	Other	2300	0.46	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	1900	0.47	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	2700	0.46	Functional ≤ 10μM
Z80777-1-O	CML/BC Cell Line (cluster #1 Of 1), Other	Other	210	0.55	Functional ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 7), Other	Other	24	0.63	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	5300	0.43	Functional ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other	Other	200	0.55	Functional ≤ 10μM
Z81077-1-O	KATO III Cell Line (cluster #1 Of 1), Other	Other	300	0.54	Functional ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other	Other	700	0.51	Functional ≤ 10μM
Z81166-1-O	LLC Cell Line (cluster #1 Of 1), Other	Other	5600	0.43	Functional ≤ 10μM
Z81192-1-O	PC-8 (cluster #1 Of 1), Other	Other	1100	0.49	Functional ≤ 10μM
Z81193-1-O	PC-9 (cluster #1 Of 1), Other	Other	6600	0.43	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	260	0.54	Functional ≤ 10μM
Z81281-1-O	NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other	Other	1000	0.49	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80682	Z80682	A549 (Lung Carcinoma Cells)	1900	0.47	Functional ≤ 10μM
Z80678	Z80678	AMML Cell Line	2300	0.46	Functional ≤ 10μM
Z80064	Z80064	CCRF-CEM (T-cell Leukemia)	20	0.63	Functional ≤ 10μM
Z80067	Z80067	CCRF-HSB-2 (T-cell Leukemia Cells)	150	0.56	Functional ≤ 10μM
Z80874	Z80874	CEM (T-cell Leukemia)	24	0.63	Functional ≤ 10μM
Z80777	Z80777	CML/BC Cell Line	210	0.55	Functional ≤ 10μM
Z80100	Z80100	COLO 320 (Colon Adenocarcinoma Cells)	40	0.61	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	100	0.58	Functional ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	260	0.54	Functional ≤ 10μM
Z50643	Z50643	Hepatitis C Virus	20	0.63	Functional ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	200	0.55	Functional ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	130	0.57	Functional ≤ 10μM
Z80164	Z80164	HT-1080 (Fibrosarcoma Cells)	530	0.52	Functional ≤ 10μM
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	66	0.59	Functional ≤ 10μM
Z50602	Z50602	Human Herpesvirus 1	300	0.54	Functional ≤ 10μM
Z50515	Z50515	Human Herpesvirus 2	2000	0.47	Functional ≤ 10μM
Z80186	Z80186	K562 (Erythroleukemia Cells)	50	0.60	Functional ≤ 10μM
Z81077	Z81077	KATO III Cell Line	300	0.54	Functional ≤ 10μM
Z81115	Z81115	KB (Squamous Cell Carcinoma)	640	0.51	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	10	0.66	Functional ≤ 10μM
Z81166	Z81166	LLC Cell Line	5600	0.43	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	1030	0.49	Functional ≤ 10μM
Z80285	Z80285	MOLT-4 (Acute T-lymphoblastic Leukemia Cells)	10	0.66	Functional ≤ 10μM
Z81281	Z81281	NCI-H23 (Non-small Cell Lung Carcinoma Cells)	1000	0.49	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	1233	0.49	Functional ≤ 10μM
Z81192	Z81192	PC-8	1100	0.49	Functional ≤ 10μM
Z81193	Z81193	PC-9	6600	0.43	Functional ≤ 10μM
Z80429	Z80429	RPMI 6410	60	0.59	Functional ≤ 10μM
Z80466	Z80466	SF268	7.68	0.67	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	1000	0.49	Functional ≤ 10μM
Z80500	Z80500	SNB-7	1000	0.49	Functional ≤ 10μM
Z80712	Z80712	T47D (Breast Carcinoma Cells)	2700	0.46	Functional ≤ 10μM

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

Synonyms (178)
Vendors (39)
Annotations (33)
Representations (1)
Notes (26)
Targets (32)
Clustered (33)
Reactome (0)
Rings (0)
Analogs (7)