Compound Detail

CHEMBL3360606

Enter ChEMBL ID:

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

COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCn1ccnc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360606
Phase	Preclinical
Structure Type	MOL
InChI Key	FWVMKOBBMROUNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.9

MW (Da)

4.37

ALogP

HBA

HBD

126.5

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.49	9.49	0.3	1
HT-29 CHEMBL384	IC50	5.26	5.135	5520.0	2
A549 CHEMBL392	IC50	5.12	5.005	7640.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.32	nM	9.49	Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay	25468044
HT-29	IC50	=	5520.0	nM	5.26	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	7640.0	nM	5.12	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044
HT-29	IC50	=	9860.0	nM	5.01	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	12880.0	nM	4.89	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044

PubMed	DOI	Target Context	# Activities
25468044	10.1016/j.bmc.2014.10.038	A549	2
25468044	10.1016/j.bmc.2014.10.038	HT-29	2
25468044	10.1016/j.bmc.2014.10.038	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine