Detailed information for compound 416163
Basic information
Technical information
- Name: Unnamed compound
- MW: 316.435 | Formula: C20H28O3
-
H donors: 1
H acceptors: 2
LogP: 4.32
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1O[C@H](C(=C1)/C=C/[C@@]1(C)[C@H](C)CC[C@@]2([C@@H]1CCC=C2C)C)O
- InChi: 1S/C20H28O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,9,11-12,14,16,18,22H,5,7-8,10H2,1-4H3/b11-9+/t14-,16+,18-,19+,20+/m1/s1
- InChiKey: OXAFASQBBRNFES-DWRHCWNZSA-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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.158 | 0.6298 | 0.5761 |
| Onchocerca volvulus | 0.158 | 0.6298 | 0.2576 | |
| Echinococcus multilocularis | tissue type plasminogen activator | 0.2076 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.2076 | 1 | 1 |
| Echinococcus granulosus | tissue type plasminogen activator | 0.2076 | 1 | 0.5 |
| Onchocerca volvulus | 0.2076 | 1 | 1 | |
| Plasmodium falciparum | cysteine repeat modular protein 1 | 0.2076 | 1 | 0.5 |
| Toxoplasma gondii | kringle domain-containing protein | 0.2076 | 1 | 0.5 |
| Brugia malayi | Muscle positioning protein 4 | 0.158 | 0.6298 | 0.2576 |
| Loa Loa (eye worm) | TK/ROR protein kinase | 0.2076 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2076 | 1 | 1 |
| Loa Loa (eye worm) | DOMON domain-containing protein | 0.1408 | 0.5014 | 0.429 |
| Leishmania major | hypothetical protein, conserved | 0.2076 | 1 | 0.5 |
| Brugia malayi | Kringle domain containing protein | 0.2076 | 1 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.2076 | 1 | 0.5 |
| Plasmodium vivax | cysteine repeat modular protein 1, putative | 0.2076 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.1408 | 0.5014 | 0.429 |
| Schistosoma mansoni | hypothetical protein | 0.1408 | 0.5014 | 0.5014 |
| Schistosoma mansoni | subfamily S1A unassigned peptidase (S01 family) | 0.0992 | 0.1913 | 0.1913 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ED50 (ADMET) | = 1.2 ug ml-1 | Cytotoxicity against human HUVEC cells | ChEMBL. | 17279798 |
| ED50 (ADMET) | = 1.2 ug ml-1 | Cytotoxicity against human HUVEC cells | ChEMBL. | 17279798 |
| ED50 (ADMET) | = 2.5 ug ml-1 | Cytotoxicity against human LNCaP cells | ChEMBL. | 17279798 |
| ED50 (ADMET) | = 2.5 ug ml-1 | Cytotoxicity against human LNCaP cells | ChEMBL. | 17279798 |
| ED50 (ADMET) | = 2.6 ug ml-1 | Cytotoxicity against human Lu1 cells | ChEMBL. | 17279798 |
| ED50 (ADMET) | = 2.6 ug ml-1 | Cytotoxicity against human Lu1 cells | ChEMBL. | 17279798 |
| ED50 (ADMET) | = 2.7 ug ml-1 | Cytotoxicity against human MCF7 cells | ChEMBL. | 17279798 |
| ED50 (ADMET) | = 2.7 ug ml-1 | Cytotoxicity against human MCF7 cells | ChEMBL. | 17279798 |
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
No external resources registered for this compound
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.