Detailed information for compound 170469
Basic information
Technical information
- Name: Unnamed compound
- MW: 444.604 | Formula: C27H40O5
-
H donors: 3
H acceptors: 4
LogP: 4.18
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: CC(OC(=O)CCC/C=C\C[C@@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/C(CCc1cccc(c1)C)O)O)C
- InChi: 1S/C27H40O5/c1-19(2)32-27(31)12-7-5-4-6-11-23-24(26(30)18-25(23)29)16-15-22(28)14-13-21-10-8-9-20(3)17-21/h4,6,8-10,15-17,19,22-26,28-30H,5,7,11-14,18H2,1-3H3/b6-4-,16-15+/t22?,23-,24-,25+,26-/m1/s1
- InChiKey: KINAVQLSVTWGLG-QJULRNDQSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | Tolloid protein 1 | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | bone morphogenetic protein 1b | 0.0425 | 0.5 | 0.5 |
| Echinococcus multilocularis | laminin | 0.0425 | 0.5 | 0.5 |
| Echinococcus granulosus | laminin | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0425 | 0.5 | 0.5 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0425 | 0.5 | 0.5 |
| Schistosoma mansoni | subfamily M12A unassigned peptidase (M12 family) | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0425 | 0.5 | 0.5 |
| Toxoplasma gondii | calcium binding egf domain-containing protein | 0.0425 | 0.5 | 0.5 |
| Brugia malayi | Fibulin-1 precursor | 0.0425 | 0.5 | 0.5 |
| Brugia malayi | Low-density lipoprotein receptor repeat class B containing protein | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0425 | 0.5 | 0.5 |
| Echinococcus multilocularis | fibrillin 1 | 0.0425 | 0.5 | 0.5 |
| Schistosoma mansoni | egf-like domain protein | 0.0425 | 0.5 | 0.5 |
| Echinococcus granulosus | Tolloid protein 1 | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | low-density lipoprotein receptor repeat class B containing protein | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0425 | 0.5 | 0.5 |
| Loa Loa (eye worm) | multiple epidermal growth factor-like domains 6 | 0.0425 | 0.5 | 0.5 |
| Onchocerca volvulus | Arrow homolog | 0.0425 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| H ABC (functional) | = -0.1 | The mean area between curves for Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in rabbit at a dose of 0.5 (microg/eye) | ChEMBL. | 7830272 |
| H ABC (functional) | < 4.9 | The mean area between curves for Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in rabbit at a dose of 0.5 (microg/eye) | ChEMBL. | 7830272 |
| Hmax (functional) | = 0.2 | The maximal difference in Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in rabbit at a dose of 0.5 (microg/eye) | ChEMBL. | 7830272 |
| Hmax (functional) | < 1.6 | The maximal difference in Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in rabbit at a dose of 0.5 (microg/eye) | ChEMBL. | 7830272 |
| I ABC (functional) | = -17 | The mean area between curves for Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| I ABC (functional) | = -3.6 | The mean area between curves for Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in monkey at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| I ABC (functional) | = -1.8 | The mean area between curves for Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| I ABC (functional) | = -0.1 | The mean area between curves for Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in monkey at a dose of 3.0 (microg/eye) | ChEMBL. | 7830272 |
| I ABC (functional) | = 8 | The mean area between curves for Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in cats at a dose of 3.0 (microg/eye) | ChEMBL. | 7830272 |
| I ABC (functional) | = 14.1 | The mean area between curves for Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in cats at a dose of 10.0 (microg/eye) | ChEMBL. | 7830272 |
| Imax (functional) | < -2.5 mmHg | The maximal difference in Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in monkey at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| Imax (functional) | = -1 mmHg | The maximal difference in Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| Imax (functional) | < -0.6 mmHg | The maximal difference in Intraocular Pressure (IOP) measured in treated and control eyes. The effect was tested in monkey at a dose of 3.0 (microg/eye) | ChEMBL. | 7830272 |
| Imax (functional) | = -0.3 mmHg | The maximal difference in Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| Imax (functional) | = 1.2 mmHg | The maximal difference in Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in cats at a dose of 3.0 (microg/eye) | ChEMBL. | 7830272 |
| Imax (functional) | = 2.3 mmHg | The maximal difference in Intraocular Pressure (IOP) between treated and control eyes. The effect was tested in cats at a dose of 10.0 (microg/eye) | ChEMBL. | 7830272 |
| irr (functional) | = 0 arbitrary units | The mean ocular irritation in the treated eyes. An arbitrary scale of from 0 to 3 was used , 0 indicates absence of irritation and 3 complete closure of the lids. The effect was tested in cats at a dose of 10.0 (microg/eye) | ChEMBL. | 7830272 |
| irr (functional) | = 0.1 arbitrary units | The mean ocular irritation in the treated eyes. An arbitrary scale of from 0 to 3 was used , 0 indicates absence of irritation and 3 complete closure of the lids. The effect was tested in cats at a dose of 3.0 (microg/eye) | ChEMBL. | 7830272 |
| irr (functional) | = 0.1 arbitrary units | The mean ocular irritation in the treated eyes. An arbitrary scale of from 0 to 3 was used , 0 indicates absence of irritation and 3 complete closure of the lids. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| irr (functional) | = 0.3 arbitrary units | The mean ocular irritation in the treated eyes. An arbitrary scale of from 0 to 3 was used , 0 indicates absence of irritation and 3 complete closure of the lids. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| P ABC (functional) | < -149 | The mean area between curves for pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 10.0 (microg/eye) | ChEMBL. | 7830272 |
| P ABC (functional) | < -122 | The mean area between curves for pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 3.0 (microg/eye) | ChEMBL. | 7830272 |
| P ABC (functional) | < -85 | The mean area between curves for pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| P ABC (functional) | < -13.3 | The mean area between curves for pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| Pmax (functional) | < -8.8 mM | The maximal difference in Intraocular Pressure (IOP) from pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 10.0 (microg/eye) | ChEMBL. | 7830272 |
| Pmax (functional) | < -8.3 mM | The maximal difference in Intraocular Pressure (IOP) from pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 3.0 (microg/eye) | ChEMBL. | 7830272 |
| Pmax (functional) | < -6.8 mM | The maximal difference in Intraocular Pressure (IOP) from pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
| Pmax (functional) | < -1.5 mM | The maximal difference in Intraocular Pressure (IOP) from pupil diameter between treated and control eyes. The effect was tested in cats at a dose of 1.0 (microg/eye) | ChEMBL. | 7830272 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: 268962
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.