Compound Detail

CHEMBL3809173

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COc1cc(OC)c(C(=O)/C=C/c2cc(F)ccc2F)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3809173
Phase	Preclinical
Structure Type	MOL
InChI Key	DTPGGCPTZYIOHH-QPJJXVBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

334.3

MW (Da)

3.89

ALogP

HBA

HBD

44.8

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A498 CHEMBL614516	IC50	7.52	7.52	30.0	1
HepG2 CHEMBL395	IC50	7.22	7.22	60.0	1
HeLa CHEMBL399	IC50	7.22	7.22	60.0	1
A-375 CHEMBL613859	IC50	7.22	7.22	60.0	1
A549 CHEMBL392	IC50	6.92	6.92	120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A498	IC50	=	30.0	nM	7.52	Antiproliferative activity against human A498 cells	27217001
HeLa	IC50	=	60.0	nM	7.22	Antiproliferative activity against human HeLa cells	27217001
A-375	IC50	=	60.0	nM	7.22	Antiproliferative activity against human A375 cells	27217001
HepG2	IC50	=	60.0	nM	7.22	Antiproliferative activity against human HepG2 cells	27217001
A549	IC50	=	120.0	nM	6.92	Antiproliferative activity against human A549 cells	27217001

PubMed	DOI	Target Context	# Activities
27217001	10.1016/j.bmcl.2016.04.096	ADMET	5
27217001	10.1016/j.bmcl.2016.04.096	HepG2	2
27217001	10.1016/j.bmcl.2016.04.096	HeLa	1
27217001	10.1016/j.bmcl.2016.04.096	A498	1
27217001	10.1016/j.bmcl.2016.04.096	A549	1
27217001	10.1016/j.bmcl.2016.04.096	HEK293	1
27217001	10.1016/j.bmcl.2016.04.096	A-375	1

Data from ChEMBL 36 via Core Engine