Compound Detail
CHEMBL368071
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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)CC2
Basic Information
| ChEMBL ID | CHEMBL368071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPTLBFKIXAKACS-FFOPBDDTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
5.11
ALogP
9
HBA
0
HBD
97.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tubulin CHEMBL2095182 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tubulin | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Tubulin polymerization after 20 minutes of administration at 30 de... | 9083485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083485 | 10.1021/jm960663k | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine