Compound Detail

CHEMBL3739596

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COc1cccc2cc(-c3csc(-n4cc(C=O)c(-c5ccc(C)cc5)n4)n3)c(=O)oc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3739596
Phase	Preclinical
Structure Type	MOL
InChI Key	WMFXWASMZFBXFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

4.90

ALogP

HBA

HBD

87.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.55

Ki 1 meas. best 8.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2A6 CHEMBL5282	Ki	8.71	8.71	1.9	1
HeLa CHEMBL399	IC50	4.55	4.55	28190.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.5	4.5	31420.0	1
MCF7 CHEMBL387	IC50	4.37	4.37	42570.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2A6	Ki	=	1.93	nM	8.71	Inhibition of human microsomal CYP2A6	26542964
HeLa	IC50	=	28190.0	nM	4.55	Anticancer activity against human HeLa cells assessed as cell viability after 48...	26542964
NON-PROTEIN TARGET	IC50	=	31420.0	nM	4.5	Anticancer activity against human DU145 cells assessed as cell viability after 4...	26542964
MCF7	IC50	=	42570.0	nM	4.37	Anticancer activity against human MCF7 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