Compound Detail

CHEMBL4555006

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C/C(=N\NC(=S)NCCc1c[nH]c2ccc(Cl)cc12)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4555006
Phase	Preclinical
Structure Type	MOL
InChI Key	NQMDQMJDWRDELM-FSJBWODESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.9

MW (Da)

3.65

ALogP

HBA

HBD

65.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.4	6.4	400.0	1
GES1 CHEMBL4296415	IC50	5.73	5.73	1880.0	1
Unchecked CHEMBL612545	IC50	5.69	5.69	2060.0	1
ECa-109 cell line CHEMBL614668	IC50	5.59	5.59	2570.0	1
MGC-803 CHEMBL3706566	IC50	5.55	5.55	2820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	400.0	nM	6.4	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31614257
GES1	IC50	=	1880.0	nM	5.73	Antiproliferative activity against human GES-1 cells assessed as reduction in ce...	31614257
Unchecked	IC50	=	2060.0	nM	5.69	Antiproliferative activity against human WPMY-1 cells assessed as reduction in c...	31614257
ECa-109 cell line	IC50	=	2570.0	nM	5.59	Antiproliferative activity against human EC109 cells assessed as reduction in ce...	31614257
MGC-803	IC50	=	2820.0	nM	5.55	Antiproliferative activity against human MGC803 cells assessed as reduction in c...	31614257

PubMed	DOI	Target Context	# Activities
31614257	10.1016/j.ejmech.2019.111764	PC-3	4
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