Compound Detail
CHEMBL94599
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C/C(=C\c1ccccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
Basic Information
| ChEMBL ID | CHEMBL94599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIBRPCAZMYQWFA-NJSQBWDTSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.11
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1A9 CHEMBL614075 | IC50 | 10.0 | 10.0 | 0.1 | 2 |
| 1A9/ptx-22 CHEMBL613858 | IC50 | 9.82 | 9.82 | 0.1 | 2 |
| KB CHEMBL398 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 1A9/ptx-10 CHEMBL614509 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1A9 | IC50 | = | 0.1 | nM | 10.0 | Inhibitory concentration against ovarian carcinoma 1A9 cell growth | 16134928 |
| 1A9 | IC50 | = | 0.1 | nM | 10.0 | Inhibitory concentration against ovarian carcinoma 1A9 cell growth | 16134928 |
| 1A9/ptx-22 | IC50 | = | 0.15 | nM | 9.82 | Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line | 16134928 |
| 1A9/ptx-22 | IC50 | = | 0.15 | nM | 9.82 | Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line | 16134928 |
| KB 3-1 | IC50 | = | 0.3 | nM | 9.52 | Concentration required to inhibit the growth of paclitaxel-sensitive human epide... | 11133086 |
| KB | IC50 | = | 0.3 | nM | 9.52 | Concentration required to inhibit the growth of paclitaxel-resistant human epide... | 11133086 |
| 1A9/ptx-10 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth | 16134928 |
| 1A9/ptx-10 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth | 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 |
| 11133086 | 10.1016/s0960-894x(00)00555-2 | KB 3-1 | 1 |
| 11133086 | 10.1016/s0960-894x(00)00555-2 | KB | 1 |
| 16134928 | 10.1021/jm050524f | Tubulin beta-4B chain | 1 |
Data from ChEMBL 36 via Core Engine