Compound Detail

CHEMBL1766529

Enter ChEMBL ID:

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

CC(=O)N1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1766529
Phase	Preclinical
Structure Type	MOL
InChI Key	DORMVCLDXDMKMM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.5

MW (Da)

4.44

ALogP

HBA

HBD

91.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte growth factor receptor CHEMBL3717	IC50	9.02	9.02	0.9	1
BaF3 CHEMBL614524	IC50	6.41	5.66	390.0	2
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.34	6.34	460.0	1
MKN-45 CHEMBL614354	IC50	6.0	6.0	1000.0	1
SNU-5 CHEMBL614934	IC50	6.0	6.0	1000.0	1
NIH3T3 CHEMBL614822	IC50	5.58	5.58	2600.0	1
NCI-H1993 CHEMBL1075527	IC50	5.28	5.28	5300.0	1
MCF7 CHEMBL387	IC50	4.8	4.8	16000.0	1
BXPC-3 CHEMBL614530	IC50	4.34	4.34	46000.0	1

Parameter	Value	Units	Species
AUC	2096.0	ng.hr.mL-1	Mus musculus
CL	59.83	mL.min-1.kg-1	Mus musculus
Cmax	667.43	nM	Mus musculus
F	37.5	%	Mus musculus
T1/2	3.25	hr	Mus musculus
Tmax	3.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte growth factor receptor	IC50	=	0.95	nM	9.02	Inhibition of purified recombinant c-Met after 60 mins by ELISA	21405128
BaF3	IC50	=	390.0	nM	6.41	Antiproliferative activity against mouse BAF3 cells expressing TPR-Met after 72 ...	21405128
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	460.0	nM	6.34	Displacement of [3H]dofetilide from human ERG expressed in CHO cells after 30 mi...	-
MKN-45	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human MKN45 cells after 72 hrs	21405128
SNU-5	IC50	=	1000.0	nM	6.0	Antiproliferative activity against human SNU5 cells after 72 hrs	21405128
NIH3T3	IC50	=	2600.0	nM	5.58	Antiproliferative activity against mouse NIH/3T3 cells expressing TPR-Met after ...	21405128
NCI-H1993	IC50	=	5300.0	nM	5.28	Antiproliferative activity against human NCI-H1993 cells after 72 hrs	21405128
BaF3	IC50	=	12200.0	nM	4.91	Antiproliferative activity against mouse BAF3 cells expressing TPR-Met after 72 ...	21405128
MCF7	IC50	=	16000.0	nM	4.8	Antiproliferative activity against human MCF7 cells after 72 hrs	21405128
BXPC-3	IC50	=	46000.0	nM	4.34	Antiproliferative activity against human BxPC3 cells after 72 hrs	21405128

PubMed	DOI	Target Context	# Activities
21405128	10.1021/jm101340q	Hepatocyte growth factor receptor	17
21405128	10.1021/jm101340q	Unchecked	14
21405128	10.1021/jm101340q	Mus musculus	9
21405128	10.1021/jm101340q	NIH3T3	3
21405128	10.1021/jm101340q	BaF3	2
21405128	10.1021/jm101340q	NON-PROTEIN TARGET	2
21405128	10.1021/jm101340q	Vascular endothelial growth factor receptor 2	1
21405128	10.1021/jm101340q	Mast/stem cell growth factor receptor Kit	1
21405128	10.1021/jm101340q	Platelet-derived growth factor receptor alpha	1
21405128	10.1021/jm101340q	Proto-oncogene tyrosine-protein kinase receptor Ret	1
21405128	10.1021/jm101340q	Epidermal growth factor receptor	1
21405128	10.1021/jm101340q	Receptor tyrosine-protein kinase erbB-2	1
21405128	10.1021/jm101340q	Proto-oncogene tyrosine-protein kinase Src	1
21405128	10.1021/jm101340q	Tyrosine-protein kinase ABL1	1
21405128	10.1021/jm101340q	Ephrin type-A receptor 2	1
21405128	10.1021/jm101340q	Ephrin type-B receptor 2	1
21405128	10.1021/jm101340q	Insulin-like growth factor 1 receptor	1
21405128	10.1021/jm101340q	Fibroblast growth factor receptor 1	1
21405128	10.1021/jm101340q	Vascular endothelial growth factor receptor 1	1
-	10.1039/C2MD20192E	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine