Compound Detail

CHEMBL573523

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COc1cccc(/C=C/C(=O)c2ccc(O)cc2O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL573523
Phase	Preclinical
Structure Type	MOL
InChI Key	AACDPQIFRBEZFP-VMPITWQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.3

MW (Da)

3.00

ALogP

HBA

HBD

66.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 5.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.71	5.63	1940.0	2
Bile acid receptor CHEMBL2047	IC50	4.82	4.82	15100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	1940.0	nM	5.71	Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accu...	22112540
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	2800.0	nM	5.55	Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation...	22112540
Bile acid receptor	IC50	=	15100.0	nM	4.82	Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells a...	28235703

PubMed	DOI	Target Context	# Activities
28235703	10.1016/j.ejmech.2017.02.037	Bile acid receptor	4
19807106	10.1021/jm900964r	Peroxisome proliferator-activated receptor gamma	2
22112540	10.1016/j.bmc.2011.10.074	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
22112540	10.1016/j.bmc.2011.10.074	ATP-dependent translocase ABCB1	1
22112540	10.1016/j.bmc.2011.10.074	Multidrug resistance-associated protein 1	1
22608392	10.1016/j.bmcl.2012.04.108	3T3-L1	1
28235703	10.1016/j.ejmech.2017.02.037	HEK-293T	1
32122738	10.1016/j.bmcl.2020.127058	HT-22	1

Data from ChEMBL 36 via Core Engine