Compound Detail

CHEMBL597621

Enter ChEMBL ID:

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

OCCNCCNc1nc2ccc(F)cc2c2[nH]c3ccccc3c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL597621
Phase	Preclinical
Structure Type	MOL
InChI Key	VKDYGDRQMCJAPN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

3.00

ALogP

HBA

HBD

73.0

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.03	6.03	930.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.88	5.88	1310.0	1
HeLa CHEMBL399	IC50	5.83	5.83	1490.0	1
PC-3 CHEMBL390	IC50	5.19	5.19	6510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	930.0	nM	6.03	Antiproliferative activity against human A549 cells by MTT assay	20171108
NON-PROTEIN TARGET	IC50	=	1310.0	nM	5.88	Antiproliferative activity against human SKHep cells by MTT assay	20171108
HeLa	IC50	=	1490.0	nM	5.83	Antiproliferative activity against human HeLa cells by MTT assay	20171108
PC-3	IC50	=	6510.0	nM	5.19	Antiproliferative activity against human PC3 cells by MTT assay	20171108

PubMed	DOI	Target Context	# Activities
20171108	10.1016/j.bmc.2010.01.033	HeLa	1
20171108	10.1016/j.bmc.2010.01.033	A549	1
20171108	10.1016/j.bmc.2010.01.033	NON-PROTEIN TARGET	1
20171108	10.1016/j.bmc.2010.01.033	PC-3	1
20171108	10.1016/j.bmc.2010.01.033	Detroit 551	1

Data from ChEMBL 36 via Core Engine