Compound Detail

CHEMBL3742383

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O=Cc1cn(-c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)nc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3742383
Phase	Preclinical
Structure Type	MOL
InChI Key	RZAGFWNPJAEPPL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.9

MW (Da)

5.24

ALogP

HBA

HBD

78.0

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.89

Ki 1 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	Ki	8.59	8.59	2.6	1
HeLa CHEMBL399	IC50	4.89	4.89	12820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	Ki	=	2.58	nM	8.59	Inhibition of human microsomal CYP2A6	26542964
HeLa	IC50	=	12820.0	nM	4.89	Anticancer activity against human HeLa cells assessed as cell viability after 48...	26542964

PubMed	DOI	Target Context	# Activities
26542964	10.1016/j.bmcl.2015.10.042	Staphylococcus aureus	3
26542964	10.1016/j.bmcl.2015.10.042	Escherichia coli	2
26542964	10.1016/j.bmcl.2015.10.042	Klebsiella pneumoniae	2
26542964	10.1016/j.bmcl.2015.10.042	Proteus vulgaris	2
26542964	10.1016/j.bmcl.2015.10.042	Bacillus spizizenii	2
26542964	10.1016/j.bmcl.2015.10.042	Bacillus cereus	2
26542964	10.1016/j.bmcl.2015.10.042	NON-PROTEIN TARGET	1
26542964	10.1016/j.bmcl.2015.10.042	MCF7	1
26542964	10.1016/j.bmcl.2015.10.042	HeLa	1
26542964	10.1016/j.bmcl.2015.10.042	Cytochrome P450 2A6	1

Data from ChEMBL 36 via Core Engine