Compound Detail

CHEMBL244176

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COc1cc(O)c2c(=O)cc(C3(O)C=CC(=O)C=C3)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244176
Phase	Preclinical
Structure Type	MOL
InChI Key	NBGHMZZFGYSLBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

1.39

ALogP

HBA

HBD

97.0

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.37	6.37	430.0	1
HepG2 CHEMBL395	IC50	6.24	6.24	570.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.17	6.17	670.0	1
MCF7 CHEMBL387	IC50	5.77	5.77	1700.0	1
A549 CHEMBL392	IC50	5.51	5.51	3100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	430.0	nM	6.37	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT colorimetric met...	17622129
HepG2	IC50	=	570.0	nM	6.24	Cytotoxicity against human HepG2 cells after 72 hrs by MTT colorimetric method	17622129
NON-PROTEIN TARGET	IC50	=	670.0	nM	6.17	Cytotoxicity against human Hep3B cells after 72 hrs by MTT colorimetric method	17622129
MCF7	IC50	=	1700.0	nM	5.77	Cytotoxicity against human MCF7 cells after 72 hrs by MTT colorimetric method	17622129
A549	IC50	=	3100.0	nM	5.51	Cytotoxicity against human A549 cells after 72 hrs by MTT colorimetric method	17622129

PubMed	DOI	Target Context	# Activities
17622129	10.1021/jm070363a	HepG2	1
17622129	10.1021/jm070363a	NON-PROTEIN TARGET	1
17622129	10.1021/jm070363a	MDA-MB-231	1
17622129	10.1021/jm070363a	MCF7	1
17622129	10.1021/jm070363a	A549	1

Data from ChEMBL 36 via Core Engine