Compound Detail
CHEMBL2403817
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CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2403817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMPDDAQPTHVPIX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
729.9
MW (Da)
9.44
ALogP
9
HBA
5
HBD
161.1
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 7.68 | 7.1 | 20.9 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 6.84 | 6.84 | 145.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 211.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.89 | 5.665 | 1273.0 | 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 | = | 20.9 | nM | 7.68 | Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotin... | 23773153 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 145.0 | nM | 6.84 | Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of bi... | 23773153 |
| Unchecked | IC50 | = | 211.0 | nM | 6.68 | Inhibition of cSRC T338M mutant (unknown origin)-mediated phosphorylation of bio... | 23773153 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 305.0 | nM | 6.52 | Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphory... | 23773153 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1273.0 | nM | 5.89 | Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of... | 23773153 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 3620.0 | nM | 5.44 | 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 | 2 |
| 23773153 | 10.1021/jm4004076 | Tyrosine-protein kinase ABL1 | 2 |
| 23773153 | 10.1021/jm4004076 | Unchecked | 1 |
| 23773153 | 10.1021/jm4004076 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine