Compound Detail

CHEMBL84014

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O=C1C=C(Nc2ccc(F)cc2)C(=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL84014
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOXJEXYGNDMQLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.3

MW (Da)

3.20

ALogP

HBA

HBD

46.2

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.42

EC50 1 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rattus norvegicus CHEMBL376	EC50	6.44	6.44	362.0	1
Unchecked CHEMBL612545	IC50	5.42	5.42	3800.0	1
MCF7 CHEMBL387	IC50	5.39	5.39	4100.0	1
MDA-MB-231 CHEMBL400	IC50	5.31	5.31	4900.0	1
HEK-293T CHEMBL3706568	IC50	5.28	5.28	5200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rattus norvegicus	EC50	=	362.0	nM	6.44	Inhibitory activity on acetylcholine-induced vasorelaxation of phenylephrine-pre...	10498190
Unchecked	IC50	=	3800.0	nM	5.42	Cytotoxicity against human H357 cells assessed as reduction in cell viability in...	34303812
MCF7	IC50	=	4100.0	nM	5.39	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in...	34303812
MDA-MB-231	IC50	=	4900.0	nM	5.31	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	34303812
HEK-293T	IC50	=	5200.0	nM	5.28	Cytotoxicity against human HEK293T cells assessed as reduction in cell viability...	34303812

PubMed	DOI	Target Context	# Activities
10498190	10.1016/s0960-894x(99)00411-4	Rattus norvegicus	2
34303812	10.1016/j.bmcl.2021.128274	HEK-293T	1
34303812	10.1016/j.bmcl.2021.128274	MDA-MB-231	1
34303812	10.1016/j.bmcl.2021.128274	MCF7	1
34303812	10.1016/j.bmcl.2021.128274	Unchecked	1

Data from ChEMBL 36 via Core Engine