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Compound Detail

CHEMBL188502

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Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188502
Phase Preclinical
Structure Type MOL
InChI Key IRNVMUQZQDLZAK-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
5.38
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN6
MW 416.92
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.52

Activity Summary

IC50 12 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.12 7.12 75.9 2
HUVEC
CHEMBL613979
 IC50 7.07 6.425 86.0 2
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 6.5 6.5 318.0 1
A-375
CHEMBL613859
 IC50 5.53 5.53 2960.0 1
HeLa
CHEMBL399
 IC50 5.51 5.51 3060.0 1
MRC5
CHEMBL614181
 IC50 5.47 5.47 3380.0 1
HCT-116
CHEMBL394
 IC50 5.3 5.3 5050.0 1
HASMC
CHEMBL614150
 IC50 5.21 5.21 6150.0 1
Insulin receptor
CHEMBL1981
 IC50 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 76.0 nM 7.12 Inhibition of vascular endothelial growth factor receptor 2 16033269
Vascular endothelial growth factor receptor 2 IC50 = 75.86 nM 7.12 Inhibitory concentration (experimental) against vascular endothelial growth fact... 16033269
HUVEC IC50 = 86.0 nM 7.07 Concentration inhibiting VEGF stimulated (2 ng/well) HUVE cell proliferation 16033269
Glycogen synthase kinase-3 IC50 = 318.0 nM 6.5 Inhibition of glycogen synthase kinase-3 16033269
HUVEC IC50 = 1670.0 nM 5.78 Concentration required to inhibit proliferation of HUVEC 16033269
A-375 IC50 = 2960.0 nM 5.53 Concentration required to inhibit proliferation of A375 human amelanotic melanom... 16033269
HeLa IC50 = 3060.0 nM 5.51 Concentration required to inhibit proliferation of HeLa cell growth 16033269
MRC5 IC50 = 3380.0 nM 5.47 Concentration required to inhibit proliferation of human MRC5 fibroblast cell gr... 16033269
HCT-116 IC50 = 5050.0 nM 5.3 Concentration required to inhibit proliferation of human HCT116 colon cancer cel... 16033269
HASMC IC50 = 6150.0 nM 5.21 Concentration required to inhibit proliferation of HASMC 16033269
Insulin receptor IC50 = 10000.0 nM 5.0 Inhibition of insulin Receptor kinase 16033269
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of protein kinase A 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 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 A-375 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