Compound Detail

CHEMBL556429

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COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL556429
Phase	Preclinical
Structure Type	MOL
InChI Key	CTFJUDTWKJHYNX-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

4.32

ALogP

HBA

HBD

76.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aromatase CHEMBL1978	IC50	6.3	6.3	500.0	1
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	4.65	4.65	22600.0	1
RAW264.7 CHEMBL612557	IC50	4.54	4.54	29100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aromatase	IC50	=	500.03	nM	6.3	Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo...	28622580
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	22600.0	nM	4.65	Inhibition of ABCG2 expressed in human NCI-H460 cells assessed as inhibition of ...	21275386
RAW264.7	IC50	=	29100.0	nM	4.54	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	26073007

PubMed	DOI	Target Context	# Activities
19572611	10.1021/np9002433	PANC-1	2
26073007	10.1016/j.bmcl.2015.05.062	RAW264.7	2
21275386	10.1021/np100797y	Broad substrate specificity ATP-binding cassette transporter ABCG2	1
28622580	10.1016/j.ejmech.2017.05.041	Aromatase	1

Data from ChEMBL 36 via Core Engine