Compound Detail

CHEMBL1762456

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O=C1Nc2ccc(Cl)cc2/C1=N/NC(=S)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762456
Phase	Preclinical
Structure Type	MOL
InChI Key	NNWRKVMFQNWIRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.8

MW (Da)

2.98

ALogP

HBA

HBD

65.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.51	4.51	30760.0	1
A549 CHEMBL392	IC50	4.48	4.48	33140.0	1
MCF7 CHEMBL387	IC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	30760.0	nM	4.51	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	23602441
A549	IC50	=	33140.0	nM	4.48	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	23602441
MCF7	IC50	=	35000.0	nM	4.46	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	23602441

PubMed	DOI	Target Context	# Activities
21356589	10.1016/j.bmcl.2011.02.037	Human alphaherpesvirus 1	1
21356589	10.1016/j.bmcl.2011.02.037	Human alphaherpesvirus 2	1
21356589	10.1016/j.bmcl.2011.02.037	RD	1
23602441	10.1016/j.bmcl.2013.03.099	HCT-116	1
23602441	10.1016/j.bmcl.2013.03.099	MCF7	1
23602441	10.1016/j.bmcl.2013.03.099	A549	1

Data from ChEMBL 36 via Core Engine