Compound Detail
CHEMBL92285
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C/C1=C/C[C@@H](c2ccc3sc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
Basic Information
| ChEMBL ID | CHEMBL92285 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKMXYHWBYPSLER-MHSZFZGDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
5.69
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.64
EC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| KB 3-1 CHEMBL614590 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
| Sus scrofa CHEMBL613488 | EC50 | 6.03 | 6.03 | 930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 0.23 | nM | 9.64 | Concentration required to inhibit the growth of paclitaxel-resistant human epide... | 11133086 |
| KB 3-1 | IC50 | = | 0.45 | nM | 9.35 | Concentration required to inhibit the growth of paclitaxel-sensitive human epide... | 11133086 |
| Sus scrofa | EC50 | = | 930.0 | nM | 6.03 | Concentrations required to induce 50 percent polymerization of porcine brain-der... | 11133086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133086 | 10.1016/s0960-894x(00)00555-2 | Sus scrofa | 2 |
| 11133086 | 10.1016/s0960-894x(00)00555-2 | KB 3-1 | 1 |
| 11133086 | 10.1016/s0960-894x(00)00555-2 | KB | 1 |
Data from ChEMBL 36 via Core Engine