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Compound Detail

CHEMBL190984

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CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190984
Phase Preclinical
Structure Type MOL
InChI Key XTEWWTLBXKFYCF-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

368.9
MW (Da)
3.91
ALogP
6
HBA
2
HBD
66.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN6
MW 368.87
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.80

Activity Summary

IC50 10 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 7.23 6.645 59.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.98 6.98 104.7 2
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 5.85 5.85 1400.0 1
HASMC
CHEMBL614150
 IC50 5.56 5.56 2770.0 1
MRC5
CHEMBL614181
 IC50 5.54 5.54 2910.0 1
A-375
CHEMBL613859
 IC50 5.43 5.43 3720.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 3960.0 1
HCT-116
CHEMBL394
 IC50 5.07 5.07 8580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 59.0 nM 7.23 Concentration inhibiting VEGF stimulated (2 ng/well) HUVE cell proliferation 16033269
Vascular endothelial growth factor receptor 2 IC50 = 105.0 nM 6.98 Inhibition of vascular endothelial growth factor receptor 2 16033269
Vascular endothelial growth factor receptor 2 IC50 = 104.71 nM 6.98 Inhibitory concentration (experimental) against vascular endothelial growth fact... 16033269
HUVEC IC50 = 877.0 nM 6.06 Concentration required to inhibit proliferation of HUVEC 16033269
Fibroblast growth factor receptor 2 IC50 = 1400.0 nM 5.85 Inhibitory concentration against Fibroblast growth factor receptor 2 16033269
HASMC IC50 = 2770.0 nM 5.56 Concentration required to inhibit proliferation of HASMC 16033269
MRC5 IC50 = 2910.0 nM 5.54 Concentration required to inhibit proliferation of human MRC5 fibroblast cell gr... 16033269
A-375 IC50 = 3720.0 nM 5.43 Concentration required to inhibit proliferation of A375 human amelanotic melanom... 16033269
Unchecked IC50 = 3960.0 nM 5.4 Inhibition of protein kinase C gamma 16033269
HCT-116 IC50 = 8580.0 nM 5.07 Concentration required to inhibit proliferation of human HCT116 colon cancer cel... 16033269

Literature References

PubMed DOI Target Context # Activities
16033269 10.1021/jm058205b Unchecked 4
16033269 10.1021/jm058205b Vascular endothelial growth factor receptor 2 3
16033269 10.1021/jm058205b A-375 3
16033269 10.1021/jm058205b HUVEC 2
16033269 10.1021/jm058205b HCT-116 1
16033269 10.1021/jm058205b Glycogen synthase kinase-3 1
16033269 10.1021/jm058205b Fibroblast growth factor receptor 2 1
16033269 10.1021/jm058205b Epidermal growth factor receptor 1
16033269 10.1021/jm058205b Cyclin-dependent kinase 4/cyclin D1 1
16033269 10.1021/jm058205b Casein kinase II 1
16033269 10.1021/jm058205b Casein kinase I 1
16033269 10.1021/jm058205b CaM kinase II 1
16033269 10.1021/jm058205b HeLa 1
16033269 10.1021/jm058205b MRC5 1
16033269 10.1021/jm058205b HASMC 1
16033269 10.1021/jm058205b Protein kinase C beta type 1
16033269 10.1021/jm058205b Mitogen-activated protein kinase 1 1
16033269 10.1021/jm058205b Insulin receptor 1

Data from ChEMBL 36 via Core Engine