Compound Detail
CHEMBL2403814
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CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
Basic Information
| ChEMBL ID | CHEMBL2403814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMQAYSHYLVAIDP-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
6.41
ALogP
8
HBA
3
HBD
139.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 8.14 | 7.78 | 7.3 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.38 | 6.915 | 42.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mast/stem cell growth factor receptor Kit | IC50 | = | 7.3 | nM | 8.14 | Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotin... | 23773153 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 19.9 | nM | 7.7 | Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of bi... | 23773153 |
| Unchecked | IC50 | = | 33.0 | nM | 7.48 | Inhibition of cSRC T338M mutant (unknown origin)-mediated phosphorylation of bio... | 23773153 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 38.0 | nM | 7.42 | Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphory... | 23773153 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of... | 23773153 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 355.0 | nM | 6.45 | Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biot... | 23773153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23773153 | 10.1021/jm4004076 | Mast/stem cell growth factor receptor Kit | 4 |
| 23773153 | 10.1021/jm4004076 | NON-PROTEIN TARGET | 3 |
| 23773153 | 10.1021/jm4004076 | Tyrosine-protein kinase ABL1 | 3 |
| 23773153 | 10.1021/jm4004076 | Bcr/Abl fusion protein | 1 |
| 23773153 | 10.1021/jm4004076 | ADMET | 1 |
| 23773153 | 10.1021/jm4004076 | Unchecked | 1 |
| 23773153 | 10.1021/jm4004076 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine