Compound Detail
CHEMBL454873
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Basic Information
| ChEMBL ID | CHEMBL454873 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDRJTNGWNAODES-CCEZHUSRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
5.13
ALogP
7
HBA
1
HBD
75.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.75 | 7.75 | 17.6 | 1 |
| K562 CHEMBL385 | IC50 | 6.66 | 6.66 | 217.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.57 | 6.57 | 269.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.74 | nM | 8.43 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 17.6 | nM | 7.75 | Inhibition of Abl kinase | 18691885 |
| K562 | IC50 | = | 217.0 | nM | 6.66 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 269.0 | nM | 6.57 | 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 | K562 | 1 |
| 18691885 | 10.1016/j.bmcl.2008.06.042 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine