Compound Detail
CHEMBL196498
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CSc1nc(/C=C(\C)[C@@H]2C[C@@H]3C[C@@]3(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)CCC(=O)O2)cs1
Basic Information
| ChEMBL ID | CHEMBL196498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWCGFGVAZCRLSQ-OWYYKWNWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.8
MW (Da)
6.79
ALogP
7
HBA
1
HBD
76.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1A9 CHEMBL614075 | IC50 | 8.46 | 8.46 | 3.5 | 2 |
| 1A9/ptx-10 CHEMBL614509 | IC50 | 8.24 | 8.24 | 5.7 | 2 |
| 1A9/ptx-22 CHEMBL613858 | IC50 | 7.94 | 7.94 | 11.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1A9 | IC50 | = | 3.5 | nM | 8.46 | Inhibitory concentration against ovarian carcinoma 1A9 cell growth | 16134928 |
| 1A9 | IC50 | = | 3.5 | nM | 8.46 | Inhibitory concentration against ovarian carcinoma 1A9 cell growth | 16134928 |
| 1A9/ptx-10 | IC50 | = | 5.7 | nM | 8.24 | Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth | 16134928 |
| 1A9/ptx-10 | IC50 | = | 5.7 | nM | 8.24 | Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth | 16134928 |
| 1A9/ptx-22 | IC50 | = | 11.5 | nM | 7.94 | Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line | 16134928 |
| 1A9/ptx-22 | IC50 | = | 11.5 | nM | 7.94 | Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line | 16134928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16134928 | 10.1021/jm050524f | 1A9 | 2 |
| 16134928 | 10.1021/jm050524f | 1A9/ptx-10 | 2 |
| 16134928 | 10.1021/jm050524f | 1A9/ptx-22 | 2 |
Data from ChEMBL 36 via Core Engine