Compound Detail

CHEMBL3360612

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COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360612
Phase	Preclinical
Structure Type	MOL
InChI Key	NASLMGGEKNWEFE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

579.0

MW (Da)

6.33

ALogP

HBA

HBD

126.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.52	7.52	30.5	1
HT-29 CHEMBL384	IC50	6.03	5.725	940.0	2
A549 CHEMBL392	IC50	5.82	5.61	1520.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	30.5	nM	7.52	Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay	25468044
HT-29	IC50	=	940.0	nM	6.03	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	1520.0	nM	5.82	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044
HT-29	IC50	=	3790.0	nM	5.42	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	3970.0	nM	5.4	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