Compound Detail

CHEMBL3601434

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Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3601434
Phase	Preclinical
Structure Type	MOL
InChI Key	ATEBPIVIGFANOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

292.3

MW (Da)

4.22

ALogP

HBA

HBD

63.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1A2 CHEMBL3356	Ki	7.36	7.14	44.0	2
Cytochrome P450 1B1 CHEMBL4878	Ki	7.0	7.0	100.0	1
Cytochrome P450 1A1 CHEMBL2231	Ki	6.33	6.33	470.0	1

Parameter	Value	Units	Species
T1/2	0.04333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1A2	Ki	=	44.0	nM	7.36	Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase a...	26222195
Cytochrome P450 1B1	Ki	=	100.0	nM	7.0	Inhibition of human microsomal CYP1B1-dependent ethoxyresorufin-O-deethylase act...	26222195
Cytochrome P450 1A2	Ki	=	120.0	nM	6.92	Time-dependent inhibition of human microsomal CYP1A2-dependent methoxyresorufin-...	26222195
Cytochrome P450 1A1	Ki	=	470.0	nM	6.33	Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase act...	26222195

PubMed	DOI	Target Context	# Activities
26222195	10.1021/acs.jmedchem.5b00494	Cytochrome P450 1A2	6
26222195	10.1021/acs.jmedchem.5b00494	Cytochrome P450 1A1	3
26222195	10.1021/acs.jmedchem.5b00494	Cytochrome P450 1B1	3
26222195	10.1021/acs.jmedchem.5b00494	Unchecked	2

Data from ChEMBL 36 via Core Engine