Compound Detail
CHEMBL452563
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 | CHEMBL452563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWGIXRMJMSKLGP-ZHACJKMWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.4
MW (Da)
4.32
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.63 | 8.63 | 2.4 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.45 | 6.45 | 355.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.36 | nM | 8.63 | Inhibition of Abl kinase | 18691885 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| K562 | IC50 | = | 355.0 | nM | 6.45 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 850.0 | nM | 6.07 | 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