Compound Detail

CHEMBL4579204

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Cc1cccc(/C=N/NC(=S)NCCc2c[nH]c3ccc(Cl)cc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4579204
Phase	Preclinical
Structure Type	MOL
InChI Key	RAGUVYXGRMLIJY-SSDVNMTOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.9

MW (Da)

3.57

ALogP

HBA

HBD

65.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	5.96	5.3567	1090.0	3
GES1 CHEMBL4296415	IC50	5.07	5.07	8530.0	1
Unchecked CHEMBL612545	IC50	5.02	5.02	9520.0	1
MGC-803 CHEMBL3706566	IC50	4.97	4.97	10770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	1090.0	nM	5.96	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31614257
PC-3	IC50	=	5150.0	nM	5.29	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31614257
GES1	IC50	=	8530.0	nM	5.07	Antiproliferative activity against human GES-1 cells assessed as reduction in ce...	31614257
Unchecked	IC50	=	9520.0	nM	5.02	Antiproliferative activity against human WPMY-1 cells assessed as reduction in c...	31614257
MGC-803	IC50	=	10770.0	nM	4.97	Antiproliferative activity against human MGC803 cells assessed as reduction in c...	31614257
PC-3	IC50	=	15230.0	nM	4.82	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31614257

PubMed	DOI	Target Context	# Activities
31614257	10.1016/j.ejmech.2019.111764	PC-3	3
31614257	10.1016/j.ejmech.2019.111764	Unchecked	3
31614257	10.1016/j.ejmech.2019.111764	GES1	1
31614257	10.1016/j.ejmech.2019.111764	ECa-109 cell line	1
31614257	10.1016/j.ejmech.2019.111764	MGC-803	1

Data from ChEMBL 36 via Core Engine