Compound Detail
CHEMBL104857
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COc1cccc(-c2cn(-c3ccc(C(=O)NCCCP(=O)(O)CP(=O)(O)O)cc3)c3ncnc(N)c23)c1
Basic Information
| ChEMBL ID | CHEMBL104857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCZUEGQEDAZTFU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
3.20
ALogP
8
HBA
5
HBD
189.9
PSA (Ų)
0.14
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 250.0 | nM | 6.6 | In vitro inhibition of Src protein tyrosine kinase using the Scintillation proxi... | 12941334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941334 | 10.1016/s0960-894x(03)00647-4 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine