Compound Detail

CHEMBL4586070

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COc1ccc(CCc2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4586070
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRBWQTJAQXUBMX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.9

MW (Da)

5.78

ALogP

HBA

HBD

50.4

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	5.82	5.82	1500.0	1
HEK293 CHEMBL614818	IC50	5.75	5.75	1800.0	1
MCF7 CHEMBL387	IC50	4.82	4.82	15300.0	1
HeLa CHEMBL399	IC50	4.68	4.68	21000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human HT-29 cells incubated for 2 days by MTT...	30878834
HEK293	IC50	=	1800.0	nM	5.75	Antiproliferative activity against HEK293 cells incubated for 2 days by MTT assa...	30878834
MCF7	IC50	=	15300.0	nM	4.82	Antiproliferative activity against human MCF7 cells incubated for 2 days by MTT ...	30878834
HeLa	IC50	=	21000.0	nM	4.68	Antiproliferative activity against human HeLa cells incubated for 2 days by MTT ...	30878834

PubMed	DOI	Target Context	# Activities
30878834	10.1016/j.ejmech.2019.03.012	A549	7
30878834	10.1016/j.ejmech.2019.03.012	HMEC-1	2
30878834	10.1016/j.ejmech.2019.03.012	Vascular endothelial growth factor receptor 2	2
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