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Compound Detail

CHEMBL76599

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CC(C)(C)NC(=O)Nc1nc2nc(N)ncc2cc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76599
Phase Preclinical
Structure Type MOL
InChI Key YJOFXQWQYIOWNT-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
3.19
ALogP
5
HBA
3
HBD
105.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N6O
MW 336.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.80

Activity Summary

IC50 8 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 5.43 5.43 3710.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.43 5.265 3700.0 2
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 5.33 5.33 4670.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 5.33 5.33 4700.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.26 5.26 5530.0 1
Platelet-derived growth factor receptor
CHEMBL2095189
 IC50 4.88 4.88 13240.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.71 4.71 19330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor IC50 = 3710.0 nM 5.43 Inhibition of fibroblast growth factor receptor (FGFr) tyrosine kinase 9240345
Fibroblast growth factor receptor 1 IC50 = 3700.0 nM 5.43 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
Platelet-derived growth factor receptor (PDGFr) IC50 = 4670.0 nM 5.33 Inhibition of Platelet-derived growth factor receptor (PDGFr) tyrosine kinase in... 9240345
Platelet-derived growth factor receptor beta IC50 = 4700.0 nM 5.33 Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer... 11063616
Epidermal growth factor receptor IC50 = 5530.0 nM 5.26 Inhibition of epidermal growth factor receptor (EGFr) tyrosine kinase 9240345
Fibroblast growth factor receptor 1 IC50 = 8000.0 nM 5.1 Inhibition of the fibroblast growth factor receptor (FGFR1) -
Platelet-derived growth factor receptor IC50 = 13240.0 nM 4.88 Inhibitory activity against platelet-derived growth factor receptor -
Proto-oncogene tyrosine-protein kinase Src IC50 = 19330.0 nM 4.71 Inhibitory activity against cytosolic c-Src -

Literature References

PubMed DOI Target Context # Activities
9240345 10.1021/jm970367n Platelet-derived growth factor receptor (PDGFr) 1
9240345 10.1021/jm970367n Fibroblast growth factor receptor 1
9240345 10.1021/jm970367n Epidermal growth factor receptor 1
9240345 10.1021/jm970367n Proto-oncogene tyrosine-protein kinase Src 1
9240345 10.1021/jm970367n Insulin receptor 1
11063616 10.1021/jm000161d Fibroblast growth factor receptor 1 1
11063616 10.1021/jm000161d Platelet-derived growth factor receptor beta 1
11063616 10.1021/jm000161d Proto-oncogene tyrosine-protein kinase Src 1
- 10.1016/S0960-894X(97)00445-9 Platelet-derived growth factor receptor 1
- 10.1016/S0960-894X(97)00445-9 Fibroblast growth factor receptor 1 1
- 10.1016/S0960-894X(97)00445-9 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine