Compound Detail

CHEMBL4471139

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S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccc(Br)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4471139
Phase	Preclinical
Structure Type	MOL
InChI Key	DHVYZZUHLRRMMH-AUEPDCJTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.8

MW (Da)

4.02

ALogP

HBA

HBD

65.1

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.29	6.29	510.0	1
GES1 CHEMBL4296415	IC50	5.8	5.8	1580.0	1
Unchecked CHEMBL612545	IC50	5.67	5.67	2130.0	1
MGC-803 CHEMBL3706566	IC50	5.65	5.65	2230.0	1
ECa-109 cell line CHEMBL614668	IC50	5.08	5.08	8230.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	510.0	nM	6.29	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31614257
GES1	IC50	=	1580.0	nM	5.8	Antiproliferative activity against human GES-1 cells assessed as reduction in ce...	31614257
Unchecked	IC50	=	2130.0	nM	5.67	Antiproliferative activity against human WPMY-1 cells assessed as reduction in c...	31614257
MGC-803	IC50	=	2230.0	nM	5.65	Antiproliferative activity against human MGC803 cells assessed as reduction in c...	31614257
ECa-109 cell line	IC50	=	8230.0	nM	5.08	Antiproliferative activity against human EC109 cells assessed as reduction in ce...	31614257

PubMed	DOI	Target Context	# Activities
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
31614257	10.1016/j.ejmech.2019.111764	PC-3	1

Data from ChEMBL 36 via Core Engine