Compound Detail

CHEMBL4229138

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cl.O=C1c2ccccc2CN1c1nc2ccc(C3=NCCN3)cc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4229138
Phase	Preclinical
Structure Type	MOL
InChI Key	ZURNWAANAJOBIN-UHFFFAOYSA-N
Parent Compound	CHEMBL4301957
Active Moiety	CHEMBL4301957

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

2.07

ALogP

HBA

HBD

73.4

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.54	5.54	2900.0	1
BJ CHEMBL614358	IC50	5.33	5.33	4710.0	1
HeLa CHEMBL399	IC50	5.21	5.21	6120.0	1
SW-620 CHEMBL612262	IC50	5.06	5.06	8670.0	1
HepG2 CHEMBL395	IC50	4.78	4.78	16650.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2900.0	nM	5.54	Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay	29519603
BJ	IC50	=	4710.0	nM	5.33	Antiproliferative activity against human BJ cells after 72 hrs by MTT assay	29519603
HeLa	IC50	=	6120.0	nM	5.21	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	29519603
SW-620	IC50	=	8670.0	nM	5.06	Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay	29519603
HepG2	IC50	=	16650.0	nM	4.78	Antiproliferative activity against human HepG2 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