Compound Detail
CHEMBL444360
EPITRIPTOIIDE Enter ChEMBL ID:
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@H]2O
Basic Information
| ChEMBL ID | CHEMBL444360 |
| Name | EPITRIPTOIIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFBIRQPKNDILPW-FKXGARDLSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
1.10
ALogP
6
HBA
1
HBD
84.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 6.1 | 6.1 | 790.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 5.88 | 5.84 | 1320.0 | 2 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 790.0 | nM | 6.1 | Cytotoxicity against human SKOV3 cells by SRB assay | 19637874 |
| SK-OV-3 | IC50 | = | 790.0 | nM | 6.1 | Cytotoxicity against human SKOV3 cells after 72 hrs by sulforhodamine B assay | 24378709 |
| MDA-MB-468 | IC50 | = | 1320.0 | nM | 5.88 | Cytotoxicity against human MDA-MB-468 cells by SRB assay | 19637874 |
| PC-3 | IC50 | = | 1320.0 | nM | 5.88 | Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay | 24378709 |
| PC-3 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human PC3 cells by SRB assay | 19637874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16455242 | 10.1016/j.bmcl.2005.12.098 | A549 | 1 |
| 16455242 | 10.1016/j.bmcl.2005.12.098 | HT-29 | 1 |
| 18321701 | 10.1016/j.bmcl.2008.02.039 | A549 | 1 |
| 18321701 | 10.1016/j.bmcl.2008.02.039 | HT-29 | 1 |
| 19637874 | 10.1021/jm900342g | PC-3 | 1 |
| 19637874 | 10.1021/jm900342g | MDA-MB-468 | 1 |
| 19637874 | 10.1021/jm900342g | SK-OV-3 | 1 |
| 24378709 | 10.1016/j.ejmech.2013.11.044 | PC-3 | 1 |
| 24378709 | 10.1016/j.ejmech.2013.11.044 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine