Compound Detail

CHEMBL4448636

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COc1ccc(/C=C/c2cccc(NC(=O)Nc3ccccc3Cl)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448636
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZMUDVNNINVFGY-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.9

MW (Da)

6.16

ALogP

HBA

HBD

50.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	4.33	4.33	47000.0	1
HEK293 CHEMBL614818	IC50	4.24	4.24	57000.0	1
A549 CHEMBL392	IC50	4.21	4.21	61000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	47000.0	nM	4.33	Antiproliferative activity against human HT-29 cells incubated for 2 days by MTT...	30878834
HEK293	IC50	=	57000.0	nM	4.24	Antiproliferative activity against HEK293 cells incubated for 2 days by MTT assa...	30878834
A549	IC50	=	61000.0	nM	4.21	Antiproliferative activity against human A549 cells incubated for 2 days by MTT ...	30878834

PubMed	DOI	Target Context	# Activities
30878834	10.1016/j.ejmech.2019.03.012	A549	5
30878834	10.1016/j.ejmech.2019.03.012	HMEC-1	4
30878834	10.1016/j.ejmech.2019.03.012	Vascular endothelial growth factor receptor 2	4
30878834	10.1016/j.ejmech.2019.03.012	HT-29	1
30878834	10.1016/j.ejmech.2019.03.012	MCF7	1
30878834	10.1016/j.ejmech.2019.03.012	HeLa	1
30878834	10.1016/j.ejmech.2019.03.012	HEK293	1
30878834	10.1016/j.ejmech.2019.03.012	Programmed cell death 1 ligand 1	1

Data from ChEMBL 36 via Core Engine