Compound Detail
CHEMBL451790
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Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCCC3)nc21
Basic Information
| ChEMBL ID | CHEMBL451790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFDCEMLTTQCDTH-SAPNQHFASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
5.66
ALogP
7
HBA
1
HBD
75.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
| K562 CHEMBL385 | IC50 | 7.05 | 7.05 | 89.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.91 | 6.91 | 123.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1.43 | nM | 8.85 | Inhibition of human Src kinase by TR-FRET assay | 18691885 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 19.5 | nM | 7.71 | Inhibition of Abl kinase | 18691885 |
| K562 | IC50 | = | 89.1 | nM | 7.05 | Cytotoxicity against human K562 cells transfected with wild-type Bcr-Abl | 18691885 |
| NON-PROTEIN TARGET | IC50 | = | 123.0 | nM | 6.91 | 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