Compound Detail

CHEMBL3360609

Enter ChEMBL ID:

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

C#Cc1cccc(Nc2ncnc3cc(OCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3360609
Phase	Preclinical
Structure Type	MOL
InChI Key	JXNSKQIOTGMCHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.5

MW (Da)

4.72

ALogP

HBA

HBD

117.2

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.33	9.33	0.5	1
A549 CHEMBL392	IC50	6.75	6.43	180.0	2
HT-29 CHEMBL384	IC50	6.55	6.215	280.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.47	nM	9.33	Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay	25468044
A549	IC50	=	180.0	nM	6.75	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044
HT-29	IC50	=	280.0	nM	6.55	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	25468044
A549	IC50	=	770.0	nM	6.11	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	25468044
HT-29	IC50	=	1310.0	nM	5.88	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	4
25468044	10.1016/j.bmc.2014.10.038	ADMET	2
25468044	10.1016/j.bmc.2014.10.038	HT-29	2
25468044	10.1016/j.bmc.2014.10.038	Unchecked	2
25468044	10.1016/j.bmc.2014.10.038	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine