Compound Detail

CHEMBL3360602

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COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360602
Phase	Preclinical
Structure Type	MOL
InChI Key	LHRIOONCESTBQE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.9

MW (Da)

4.75

ALogP

HBA

HBD

117.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.11	9.11	0.8	1
HT-29 CHEMBL384	IC50	5.69	5.45	2060.0	2
A549 CHEMBL392	IC50	5.37	5.3	4310.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.77	nM	9.11	Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay	25468044
HT-29	IC50	=	2060.0	nM	5.69	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	4310.0	nM	5.37	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044
A549	IC50	=	5910.0	nM	5.23	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044
HT-29	IC50	=	6140.0	nM	5.21	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	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