Compound Detail

CHEMBL1630580

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C/C(=N\NC(=S)Nc1ccc(Cl)cc1)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1630580
Phase	Preclinical
Structure Type	MOL
InChI Key	KRCPOZLWYUZVBS-VCHYOVAHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.8

MW (Da)

3.45

ALogP

HBA

HBD

49.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.77	8.4767	1.7	3
T98G CHEMBL614775	IC50	8.23	8.23	5.9	1
MCF7 CHEMBL387	IC50	8.07	8.07	8.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1.698	nM	8.77	Cytotoxicity against human U87 cells expressing wild-type p53 after 48 hrs by MT...	22564383
NON-PROTEIN TARGET	IC50	=	3.7	nM	8.43	Cytotoxicity against rat RT2 cells expressing wild type p53 after 48 hrs by MTT ...	20884094
NON-PROTEIN TARGET	IC50	=	5.9	nM	8.23	Cytotoxicity against human T98 cells expressing p53 mutant after 48 hrs by MTT a...	20884094
T98G	IC50	=	5.902	nM	8.23	Cytotoxicity against human T98G cells expressing mutant p53 after 48 hrs by MTT ...	22564383
MCF7	IC50	=	8.492	nM	8.07	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	22564383

PubMed	DOI	Target Context	# Activities
376848	10.1021/jm00193a020	Plasmodium berghei	5
20884094	10.1016/j.ejmech.2010.09.021	NON-PROTEIN TARGET	2
20884094	10.1016/j.ejmech.2010.09.021	ADMET	1
22564383	10.1016/j.bmc.2012.04.027	T98G	1
22564383	10.1016/j.bmc.2012.04.027	NON-PROTEIN TARGET	1
22564383	10.1016/j.bmc.2012.04.027	MCF7	1

Data from ChEMBL 36 via Core Engine