Compound Detail

CHEMBL1725990

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CC(=NNC(=S)Nc1cccc(Cl)c1)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1725990
Phase	Preclinical
Structure Type	MOL
InChI Key	QJEQNMXYYQUOAY-UHFFFAOYSA-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 3 meas. best 9.0

EC50 1 meas. best 6.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
T98G CHEMBL614775	IC50	9.0	9.0	1.0	1
MCF7 CHEMBL387	IC50	7.62	7.62	24.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.51	7.51	31.0	1
Hexokinase HKDC1 CHEMBL1741200	EC50	6.21	6.21	615.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
T98G	IC50	=	1.0	nM	9.0	Cytotoxicity against human T98G cells expressing mutant p53 after 48 hrs by MTT ...	22564383
MCF7	IC50	=	24.0	nM	7.62	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	22564383
NON-PROTEIN TARGET	IC50	=	31.0	nM	7.51	Cytotoxicity against human U87 cells expressing wild-type p53 after 48 hrs by MT...	22564383
Hexokinase HKDC1	EC50	=	615.0	nM	6.21	PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ...	-

PubMed	DOI	Target Context	# Activities
22564383	10.1016/j.bmc.2012.04.027	T98G	9
22564383	10.1016/j.bmc.2012.04.027	MCF7	9
22564383	10.1016/j.bmc.2012.04.027	Unchecked	7
22564383	10.1016/j.bmc.2012.04.027	NON-PROTEIN TARGET	2
22564383	10.1016/j.bmc.2012.04.027	ADMET	1

Data from ChEMBL 36 via Core Engine