Compound Detail

CHEMBL4225107

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CC(C)NC(=N)c1ccc2nc(N3Cc4ccccc4C3=O)[nH]c2c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4225107
Phase	Preclinical
Structure Type	MOL
InChI Key	FZVCNHYKYGSPBZ-UHFFFAOYSA-N
Parent Compound	CHEMBL4300213
Active Moiety	CHEMBL4300213

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

333.4

MW (Da)

3.05

ALogP

HBA

HBD

84.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.03	6.03	930.0	1
BJ CHEMBL614358	IC50	5.24	5.24	5720.0	1
SW-620 CHEMBL612262	IC50	4.15	4.15	70970.0	1
HeLa CHEMBL399	IC50	4.07	4.07	84300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	930.0	nM	6.03	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	29519603
BJ	IC50	=	5720.0	nM	5.24	Antiproliferative activity against human BJ cells after 72 hrs by MTT assay	29519603
SW-620	IC50	=	70970.0	nM	4.15	Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay	29519603
HeLa	IC50	=	84300.0	nM	4.07	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	29519603

PubMed	DOI	Target Context	# Activities
29519603	10.1016/j.bmc.2018.02.045	MCF7	1
29519603	10.1016/j.bmc.2018.02.045	SW-620	1
29519603	10.1016/j.bmc.2018.02.045	HepG2	1
29519603	10.1016/j.bmc.2018.02.045	HeLa	1
29519603	10.1016/j.bmc.2018.02.045	BJ	1

Data from ChEMBL 36 via Core Engine