Compound Detail
CHEMBL319648
EPOTHILONE C Enter ChEMBL ID:
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C/C(=C\c1csc(C)n1)[C@@H]1C/C=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 | CHEMBL319648 |
| Name | EPOTHILONE C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEFZAMRWPCMWFJ-QJKGZULSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
4.88
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| SF-268 CHEMBL613977 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 97.0 | nM | 7.01 | Cytotoxicity against human MCF7 cells after 3 days by SRB assay | 14575429 |
| NCI-H460 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human NCI-H460 cells after 3 days by SRB assay | 14575429 |
| NON-PROTEIN TARGET | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human NCI/ADR cells after 3 days by SRB assay | 14575429 |
| SF-268 | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human SF268 cells after 3 days by SRB assay | 14575429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873670 | 10.1016/s0960-894x(98)00546-0 | NON-PROTEIN TARGET | 1 |
| 11473410 | 10.1021/np000629f | L929 | 1 |
| 14575429 | 10.1021/np030218+ | MCF7 | 1 |
| 14575429 | 10.1021/np030218+ | NON-PROTEIN TARGET | 1 |
| 14575429 | 10.1021/np030218+ | SF-268 | 1 |
| 14575429 | 10.1021/np030218+ | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine