Compound Detail

CHEMBL3360604

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COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360604
Phase	Preclinical
Structure Type	MOL
InChI Key	KTFMGSFLXBDJDF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.9

MW (Da)

5.53

ALogP

HBA

HBD

117.2

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.28	9.28	0.5	1
HT-29 CHEMBL384	IC50	5.99	5.69	1030.0	2
A549 CHEMBL392	IC50	5.76	5.565	1740.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.52	nM	9.28	Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay	25468044
HT-29	IC50	=	1030.0	nM	5.99	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	1740.0	nM	5.76	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044
HT-29	IC50	=	4080.0	nM	5.39	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	4260.0	nM	5.37	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