Compound Detail
CHEMBL399246
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Basic Information
| ChEMBL ID | CHEMBL399246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKNHELJFXSXKQW-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
489.0
MW (Da)
4.49
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.54
Ki 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 9.3 | 8.49 | 0.5 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.54 | 8.54 | 2.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | Ki | = | 0.5 | nM | 9.3 | Inhibition of Abl | 17827012 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 2.9 | nM | 8.54 | Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi... | - |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 2.9 | nM | 8.54 | Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins... | - |
| Tyrosine-protein kinase ABL1 | Ki | = | 21.0 | nM | 7.68 | Inhibition of Abl-T315I mutant | 17827012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827012 | 10.1016/j.bmcl.2007.08.043 | Tyrosine-protein kinase ABL1 | 2 |
Data from ChEMBL 36 via Core Engine