Compound Detail

CHEMBL441035

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COc1cc(/C=C/c2cc(OC)cc(OC)c2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL441035
Phase	Preclinical
Structure Type	MOL
InChI Key	PVCLRSRSMZBWMF-AATRIKPKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.4

MW (Da)

3.89

ALogP

HBA

HBD

36.9

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1A1 CHEMBL2231	IC50	6.04	6.04	920.0	1
Cytochrome P450 1B1 CHEMBL4878	IC50	4.75	4.75	17600.0	1
SW480 CHEMBL612544	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1A1	IC50	=	920.0	nM	6.04	Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem...	11754588
Cytochrome P450 1B1	IC50	=	17600.0	nM	4.75	Inhibition of ethoxyresorufin O-deethylation (EROD) in bicistronic bacterial mem...	11754588
SW480	IC50	=	48000.0	nM	4.32	Antiproliferative activity against human SW480 cells assessed as cell viability ...	20395019

PubMed	DOI	Target Context	# Activities
20395019	10.1016/j.ejmech.2010.03.024	SW480	5
11754588	10.1021/jm010298j	ADMET	2
15080988	10.1016/j.bmcl.2004.02.038	RAW264.7	1
11754588	10.1021/jm010298j	Cytochrome P450 1A1	1
11754588	10.1021/jm010298j	Cytochrome P450 1A2	1
11754588	10.1021/jm010298j	Cytochrome P450 1B1	1
31604163	10.1016/j.ejmech.2019.111733	Unchecked	1
31604163	10.1016/j.ejmech.2019.111733	Norovirus	1

Data from ChEMBL 36 via Core Engine