Compound Detail
CHEMBL180388
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COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)C(O)C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL180388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBPQVSWNMBTOJE-FERBBOLQSA-N |
| Parent Compound | CHEMBL180503 |
| Active Moiety | CHEMBL180503 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
3.04
ALogP
8
HBA
1
HBD
94.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin beta-1 chain CHEMBL1915 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin beta-1 chain | IC50 | = | 3800.0 | nM | 5.42 | Inhibitory concentration against tubulin assembly | 15582446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15582446 | 10.1016/j.bmcl.2004.07.098 | ADMET | 3 |
| 15582446 | 10.1016/j.bmcl.2004.07.098 | KB 3-1 | 1 |
| 15582446 | 10.1016/j.bmcl.2004.07.098 | Tubulin beta-1 chain | 1 |
Data from ChEMBL 36 via Core Engine