Compound Detail
CHEMBL454611
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL454611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLLBPOJSIGXWLG-VAWYXSNFSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
437.9
MW (Da)
5.41
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.56 | 8.56 | 2.8 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.26 | 8.26 | 5.6 | 1 |
| K562 CHEMBL385 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 9877.36 | nM | Rattus norvegicus |
| Cmax | 3843.61 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 2.74 | hr | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.77 | nM | 8.56 | Inhibition of Abl kinase | 18691885 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 5.56 | nM | 8.26 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| K562 | IC50 | = | 109.0 | nM | 6.96 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 200.0 | nM | 6.7 | 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 | Rattus norvegicus | 6 |
| 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