Compound Detail
CHEMBL2403821
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CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(NC(=O)CCN5CCOCC5)cc34)cc2)n(-c2cccc(N)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2403821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HURVYTRTFBZJAW-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
648.8
MW (Da)
5.74
ALogP
10
HBA
5
HBD
164.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 8.33 | 8.33 | 4.7 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 8.24 | 8.14 | 5.7 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.42 | 6.255 | 379.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.5 | nM | 8.46 | Inhibition of cSRC T338M mutant (unknown origin)-mediated phosphorylation of bio... | 23773153 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 4.7 | nM | 8.33 | Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of bi... | 23773153 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 5.7 | nM | 8.24 | Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotin... | 23773153 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 9.2 | nM | 8.04 | Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphory... | 23773153 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 379.0 | nM | 6.42 | Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of... | 23773153 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 820.0 | nM | 6.09 | 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