Compound Detail
CHEMBL195382
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COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)sc23)c(Cl)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL195382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTHBPBZNTKBYTC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
6.28
ALogP
7
HBA
1
HBD
81.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.89 | 7.185 | 13.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 | = | 330.0 | nM | 6.48 | Inhibition of c-Src transformed rat fibroblast proliferation | 15916442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15916442 | 10.1021/jm050175p | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 15916442 | 10.1021/jm050175p | ADMET | 2 |
Data from ChEMBL 36 via Core Engine