Compound Detail
CHEMBL509002
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Basic Information
| ChEMBL ID | CHEMBL509002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWHGYXORZLZUIK-BUHFOSPRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
5.07
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.49 | 7.49 | 32.7 | 1 |
| K562 CHEMBL385 | IC50 | 7.28 | 7.28 | 52.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of Abl kinase | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 32.7 | nM | 7.49 | Cytotoxicity against mouse BA/F3 cells transfected with wild-type Bcr-Abl | 18691885 |
| K562 | IC50 | = | 52.4 | nM | 7.28 | 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 |
| 18691885 | 10.1016/j.bmcl.2008.06.042 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine