Compound Detail
CHEMBL454868
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Basic Information
| ChEMBL ID | CHEMBL454868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RONIOIPFUMELRH-ACCUITESSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
4.93
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.7 | 6.7 | 198.0 | 2 |
| K562 CHEMBL385 | IC50 | 6.02 | 6.02 | 954.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.81 | 5.81 | 1541.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 16.7 | nM | 7.78 | Inhibition of Abl kinase | 18691885 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 198.0 | nM | 6.7 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 198.0 | nM | 6.7 | Inhibition of SRC | 24900440 |
| K562 | IC50 | = | 954.0 | nM | 6.02 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 1541.0 | nM | 5.81 | 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 |
| 24900440 | 10.1021/ml200222u | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine