Compound Detail
CHEMBL454358
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Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCOCC3)nc21
Basic Information
| ChEMBL ID | CHEMBL454358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWBZVMZFOBZQTD-OUKQBFOZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.90
ALogP
8
HBA
1
HBD
85.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.68 | 7.68 | 20.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 3.02 | nM | 8.52 | Inhibition of Abl kinase | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 20.8 | nM | 7.68 | Cytotoxicity against mouse BA/F3 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 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine