Compound Detail

CHEMBL124885

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL124885
Phase	Preclinical
Structure Type	MOL
InChI Key	LYLDPYNWDVVPIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

3.20

ALogP

HBA

HBD

87.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 2 meas. best 6.2

IC50 1 meas. best 4.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 1A1 CHEMBL2231	Ki	6.2	6.2	630.0	1
Cytochrome P450 1B1 CHEMBL4878	Ki	6.17	6.17	670.0	1
K562 CHEMBL385	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 1A1	Ki	=	630.0	nM	6.2	Inhibition of CYP1A1 EROD activity assessed as inhibition of deethylation of 7-e...	21482471
Cytochrome P450 1B1	Ki	=	670.0	nM	6.17	Inhibition of CYP1B1 EROD activity assessed as inhibition of deethylation of 7-e...	21482471
K562	IC50	=	22000.0	nM	4.66	Inhibitory activity against K562 human chronic myelogenous leukemia cell line us...	14552774

PubMed	DOI	Target Context	# Activities
21482471	10.1016/j.bmc.2011.03.042	Cytochrome P450 1A1	4
15828817	10.1021/jm040770b	HT-29	2
21482471	10.1016/j.bmc.2011.03.042	MDA-MB-468	2
14552774	10.1016/j.bmcl.2003.07.003	K562	1
14552774	10.1016/j.bmcl.2003.07.003	Tubulin alpha chain	1
8882428	10.1021/np960057s	Monocyte	1
21482471	10.1016/j.bmc.2011.03.042	Cytochrome P450 1B1	1
21482471	10.1016/j.bmc.2011.03.042	MCF-10A	1

Data from ChEMBL 36 via Core Engine