Compound Detail
CHEMBL299185
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL299185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONZKVLAEUGGPJJ-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
3.54
ALogP
7
HBA
1
HBD
90.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin alpha chain CHEMBL3658 | IC50 | 5.85 | 5.85 | 1412.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin alpha chain | IC50 | = | 1412.54 | nM | 5.85 | Inhibition of tubulin polymerization interacting at the colchicine binding site. | 10649972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649972 | 10.1021/jm990333a | Tubulin alpha chain | 1 |
Data from ChEMBL 36 via Core Engine