Compound Detail
CHEMBL364955
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
COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL364955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSECCHMWSVTBKZ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
6.64
ALogP
7
HBA
1
HBD
64.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL CHEMBL2111414 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.89 | 7.015 | 13.0 | 4 |
| K562 CHEMBL385 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.3 | nM | 8.64 | Inhibition of v-Abl tyrosine kinase | 15916442 |
| Tyrosine-protein kinase ABL | IC50 | = | 2.3 | nM | 8.64 | Inhibitory activity against Abl kinase | 16125383 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Src protein tyrosine kinase in LANCE format enzyme assay | 15916442 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against non-receptor tyrosine kinase Src in enzyme assay | 16125383 |
| K562 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of K562 cell proliferation | 15916442 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 720.0 | nM | 6.14 | Inhibition of c-Src transformed rat fibroblast proliferation | 15916442 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 720.0 | nM | 6.14 | Inhibitory activity against non-receptor tyrosine kinase Src in cell assay | 16125383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916442 | 10.1021/jm050175p | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 15916442 | 10.1021/jm050175p | ADMET | 2 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 15916442 | 10.1021/jm050175p | Unchecked | 1 |
| 15916442 | 10.1021/jm050175p | K562 | 1 |
| 16125383 | 10.1016/j.bmcl.2005.07.061 | Tyrosine-protein kinase ABL | 1 |
Data from ChEMBL 36 via Core Engine