Compound Detail
CHEMBL454872
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Basic Information
| ChEMBL ID | CHEMBL454872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PITUMGJELDUJEZ-CCEZHUSRSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
6.62
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.76 | 7.76 | 17.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.54 | 6.54 | 286.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.43 | 6.43 | 368.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 10858.18 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 17.3 | nM | 7.76 | Inhibition of Abl kinase | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 286.0 | nM | 6.54 | Cytotoxicity against mouse BA/F3 cells transfected with wild-type Bcr-Abl | 18691885 |
| K562 | IC50 | = | 368.0 | nM | 6.43 | 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 | Rattus norvegicus | 4 |
| 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