Compound Detail

CHEMBL4530912

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C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4530912
Phase	Preclinical
Structure Type	MOL
InChI Key	NINSGIRVBXHJHL-LPYMAVHISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

2.99

ALogP

HBA

HBD

65.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.15	5.67	710.0	2
Unchecked CHEMBL612545	IC50	5.57	5.57	2690.0	1
GES1 CHEMBL4296415	IC50	5.45	5.45	3520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	710.0	nM	6.15	Antiproliferative activity against human PC3 cells assessed as reduction in cell...	31614257
Unchecked	IC50	=	2690.0	nM	5.57	Antiproliferative activity against human WPMY-1 cells assessed as reduction in c...	31614257
GES1	IC50	=	3520.0	nM	5.45	Antiproliferative activity against human GES-1 cells assessed as reduction in ce...	31614257
PC-3	IC50	=	6480.0	nM	5.19	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