Detailed information for compound 983403
Basic information
Technical information
- TDR Targets ID: 983403
- Name: (E)-2-[(5S)-2-ethenyl-5-(hydroxymethyl)-3,3,5 -trimethyl-1-cyclopentenyl]but-2-en-1-ol
- MW: 236.35 | Formula: C15H24O2
-
H donors: 2
H acceptors: 2
LogP: 2.52
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: OC/C(=C/C)/C1=C(C=C)C(C[C@]1(C)CO)(C)C
- InChi: 1S/C15H24O2/c1-6-11(8-16)13-12(7-2)14(3,4)9-15(13,5)10-17/h6-7,16-17H,2,8-10H2,1,3-5H3/b11-6-/t15-/m1/s1
- InChiKey: BHNACKMCMDASDB-UJNBGNEJSA-N
Network
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Synonyms
- (E)-2-[(5S)-5-(hydroxymethyl)-3,3,5-trimethyl-2-vinyl-1-cyclopentenyl]but-2-en-1-ol
- (E)-2-[(5S)-3,3,5-trimethyl-5-methylol-2-vinyl-1-cyclopentenyl]but-2-en-1-ol
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 |
|---|---|---|---|---|
| Brugia malayi | hypothetical protein | 0.0338 | 0.0143 | 0.0143 |
| Echinococcus granulosus | presenilin | 0.0694 | 0.0677 | 0.0542 |
| Schistosoma mansoni | gamma-secretase subunit aph-1 | 0.69 | 1 | 1 |
| Loa Loa (eye worm) | gamma-secretase subunit pen-2 | 0.0651 | 0.0613 | 0.0613 |
| Trichomonas vaginalis | Clan AD, family A22, presenilin-like aspartic peptidase | 0.0694 | 0.0677 | 1 |
| Trichomonas vaginalis | Clan AD, family A22, presenilin-like aspartic peptidase | 0.0694 | 0.0677 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0338 | 0.0143 | 0.0143 |
| Entamoeba histolytica | presenilin 1 peptidase, putative | 0.0694 | 0.0677 | 0.5 |
| Echinococcus multilocularis | presenilin | 0.0694 | 0.0677 | 0.0542 |
| Schistosoma mansoni | subfamily A22A unassigned peptidase (A22 family) | 0.0694 | 0.0677 | 0.0542 |
| Brugia malayi | Presenilin family protein | 0.0694 | 0.0677 | 0.0677 |
| Trypanosoma brucei | Aph-1 protein, putative | 0.2689 | 0.3674 | 1 |
| Loa Loa (eye worm) | gamma-secretase subunit aph-1 | 0.69 | 1 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0243 | 0 | 0.5 |
| Echinococcus multilocularis | presenilin enhancer 2 | 0.0651 | 0.0613 | 0.0477 |
| Leishmania major | presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative | 0.0694 | 0.0677 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0338 | 0.0143 | 0.0143 |
| Trypanosoma cruzi | Aph-1 protein, putative | 0.2689 | 0.3674 | 1 |
| Brugia malayi | gamma-secretase subunit pen-2 | 0.0651 | 0.0613 | 0.0613 |
| Echinococcus multilocularis | gamma secretase subunit aph 1 | 0.69 | 1 | 1 |
| Echinococcus granulosus | presenilin enhancer 2 | 0.0651 | 0.0613 | 0.0477 |
| Trichomonas vaginalis | Clan AD, family A22, presenilin-like aspartic peptidase | 0.0694 | 0.0677 | 1 |
| Echinococcus granulosus | gamma secretase subunit aph 1 | 0.69 | 1 | 1 |
| Trypanosoma cruzi | Aph-1 protein, putative | 0.2689 | 0.3674 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| ID50 (ADMET) | > 10 ug ml-1 | Cytotoxicity against HUVEC after 24 hrs by MTT assay | ChEMBL. | 12662090 |
| ID50 (functional) | > 10 ug ml-1 | Cytotoxicity against human HT1080 cells after 24 hrs by MTT assay | ChEMBL. | 12662090 |
| ID50 (functional) | > 10 ug ml-1 | Cytotoxicity against human MDA-MB-231 cells after 24 hrs by MTT assay | ChEMBL. | 12662090 |
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: CHEMBL480866
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.