Compound Detail

CHEMBL1172627

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CNC(=O)c1ccc(OC)c(OCCN2CCOCC2)c1-c1c(C(=O)NC)ccc(OC)c1OCC(=O)Nc1ccc(F)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1172627
Phase	Preclinical
Structure Type	MOL
InChI Key	YUMUGBLEIHLLRF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

659.1

MW (Da)

3.61

ALogP

HBA

HBD

136.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	4.6	4.6	25060.0	1
HT-29 CHEMBL384	IC50	4.35	4.35	44710.0	1
MCF7 CHEMBL387	IC50	4.22	4.22	60380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	25060.0	nM	4.6	Antiproliferative activity against human A375 cells after 48 hrs by MTT assay	20304537
HT-29	IC50	=	44710.0	nM	4.35	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	20304537
MCF7	IC50	=	60380.0	nM	4.22	Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay	20304537

PubMed	DOI	Target Context	# Activities
20304537	10.1016/j.ejmech.2010.03.001	Caco-2	1
20304537	10.1016/j.ejmech.2010.03.001	A549	1
20304537	10.1016/j.ejmech.2010.03.001	ADMET	1
20304537	10.1016/j.ejmech.2010.03.001	HEK293	1
20304537	10.1016/j.ejmech.2010.03.001	A-431	1
20304537	10.1016/j.ejmech.2010.03.001	A-375	1
20304537	10.1016/j.ejmech.2010.03.001	SMMC-7721	1
20304537	10.1016/j.ejmech.2010.03.001	HeLa	1
20304537	10.1016/j.ejmech.2010.03.001	MCF7	1
20304537	10.1016/j.ejmech.2010.03.001	HT-29	1
20304537	10.1016/j.ejmech.2010.03.001	PANC-1	1

Data from ChEMBL 36 via Core Engine