Compound Detail
CHEMBL460074
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Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C3CCCC3)nc21
Basic Information
| ChEMBL ID | CHEMBL460074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFYOVMKHYAWORB-WUKNDPDISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
6.72
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.49 | 7.49 | 32.3 | 1 |
| K562 CHEMBL385 | IC50 | 6.65 | 6.65 | 224.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1.29 | nM | 8.89 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 32.3 | nM | 7.49 | Inhibition of Abl kinase | 18691885 |
| K562 | IC50 | = | 224.0 | nM | 6.65 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18691885 | 10.1016/j.bmcl.2008.06.042 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 18691885 | 10.1016/j.bmcl.2008.06.042 | Tyrosine-protein kinase ABL1 | 1 |
| 18691885 | 10.1016/j.bmcl.2008.06.042 | K562 | 1 |
Data from ChEMBL 36 via Core Engine