Compound Detail

CHEMBL417264

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CCC1C(=O)N(CCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL417264
Phase	Preclinical
Structure Type	MOL
InChI Key	WOCYCYVDERBJIY-XTCLZLMSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.9

MW (Da)

4.25

ALogP

HBA

HBD

81.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NUGC CHEMBL614207	IC50	5.52	5.52	3037.0	1
DLD-1 CHEMBL614285	IC50	5.39	5.39	4084.0	1
HepG2 CHEMBL395	IC50	5.37	5.37	4317.0	1
HONE1 cell line CHEMBL614830	IC50	5.32	5.32	4826.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NUGC	IC50	=	3037.0	nM	5.52	Cytotoxic activity against NUGC gastric cancer cell line	14980658
DLD-1	IC50	=	4084.0	nM	5.39	Cytotoxic activity against DLD1 colon cancer cell line	14980658
HepG2	IC50	=	4317.0	nM	5.37	Cytotoxic activity against HepG2 liver cancer cell line	14980658
HONE1 cell line	IC50	=	4826.0	nM	5.32	Cytotoxic activity against HONE1 nasopharyngeal carcinoma cell line	14980658

PubMed	DOI	Target Context	# Activities
14980658	10.1016/j.bmcl.2003.12.073	NUGC	1
14980658	10.1016/j.bmcl.2003.12.073	DLD-1	1
14980658	10.1016/j.bmcl.2003.12.073	HA22T cell line	1
14980658	10.1016/j.bmcl.2003.12.073	HepG2	1
14980658	10.1016/j.bmcl.2003.12.073	HONE1 cell line	1
14980658	10.1016/j.bmcl.2003.12.073	MCF7	1
14980658	10.1016/j.bmcl.2003.12.073	WI-38	1

Data from ChEMBL 36 via Core Engine