Detailed information for compound 277013
Basic information
Technical information
- Name: Unnamed compound
- MW: 301.428 | Formula: C12H19N3O2S2
-
H donors: 2
H acceptors: 3
LogP: 1.79
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: N#Cc1c(OCC(CNC(C)(C)C)O)nsc1SC
- InChi: 1S/C12H19N3O2S2/c1-12(2,3)14-6-8(16)7-17-10-9(5-13)11(18-4)19-15-10/h8,14,16H,6-7H2,1-4H3
- InChiKey: WOIOEFYSTMBZTP-UHFFFAOYSA-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 |
|---|---|---|---|---|
| Entamoeba histolytica | hypothetical protein | 0.0028 | 0.1227 | 0.5 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 6, putative | 0.0028 | 0.1227 | 1 |
| Trypanosoma cruzi | multidrug resistance-associated protein, putative | 0.0028 | 0.1227 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.1227 | 0.1227 |
| Schistosoma mansoni | multidrug resistance protein | 0.0028 | 0.1227 | 0.5 |
| Loa Loa (eye worm) | ABC transporter transmembrane region family protein | 0.0028 | 0.1227 | 0.1227 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0016 | 0.0442 | 0.0442 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 1, putative | 0.0028 | 0.1227 | 1 |
| Giardia lamblia | ABC transporter, putative | 0.0028 | 0.1227 | 1 |
| Trypanosoma brucei | multidrug resistance-associated protein, putative | 0.0028 | 0.1227 | 1 |
| Leishmania major | pentamidine resistance protein 1 | 0.0028 | 0.1227 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0016 | 0.0442 | 0.0442 |
| Leishmania major | p-glycoprotein e | 0.0028 | 0.1227 | 1 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0028 | 0.1227 | 0.5 |
| Echinococcus multilocularis | multidrug resistance associated protein 1 | 0.0028 | 0.1227 | 1 |
| Trypanosoma brucei | multidrug resistance protein E | 0.0028 | 0.1227 | 1 |
| Giardia lamblia | Multidrug resistance-associated protein 1 | 0.0028 | 0.1227 | 1 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 5, putative | 0.0028 | 0.1227 | 1 |
| Giardia lamblia | MRP-like ABC transporter | 0.0028 | 0.1227 | 1 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0028 | 0.1227 | 0.5 |
| Giardia lamblia | Multidrug resistance-associated protein 1 | 0.0028 | 0.1227 | 1 |
| Trypanosoma cruzi | multidrug resistance protein E, putative | 0.0028 | 0.1227 | 1 |
| Leishmania major | ABC-thiol transporter | 0.0028 | 0.1227 | 1 |
| Trypanosoma brucei | multidrug resistance-associated protein, putative | 0.0028 | 0.1227 | 1 |
| Toxoplasma gondii | hypothetical protein | 0.0168 | 1 | 1 |
| Entamoeba histolytica | ABC transporter, putative | 0.0028 | 0.1227 | 0.5 |
| Entamoeba histolytica | multidrug resistance protein, putative | 0.0028 | 0.1227 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0168 | 1 | 1 |
| Trypanosoma brucei | p-glycoprotein | 0.0028 | 0.1227 | 1 |
| Brugia malayi | multidrug resistance related protein 1 | 0.0028 | 0.1227 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0168 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.1227 | 0.1227 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 2, putative | 0.0028 | 0.1227 | 1 |
| Loa Loa (eye worm) | multidrug resistance-associated protein | 0.0022 | 0.0829 | 0.0829 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0028 | 0.1227 | 0.5 |
| Trypanosoma cruzi | multidrug resistance-associated protein, putative | 0.0028 | 0.1227 | 1 |
| Brugia malayi | ABC transporter transmembrane region family protein | 0.0028 | 0.1227 | 1 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.0168 | 1 | 1 |
| Echinococcus granulosus | multidrug resistance associated protein 1 | 0.0028 | 0.1227 | 1 |
| Schistosoma mansoni | multidrug resistance protein | 0.0028 | 0.1227 | 0.5 |
| Echinococcus multilocularis | multidrug resistance associated protein 7 | 0.0028 | 0.1227 | 1 |
| Trypanosoma cruzi | hypothetical protein | 0.0022 | 0.0815 | 0.4755 |
| Schistosoma mansoni | multidrug resistance protein | 0.0028 | 0.1227 | 0.5 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0016 | 0.0442 | 0.5 |
| Schistosoma mansoni | multidrug resistance protein | 0.0028 | 0.1227 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0028 | 0.1212 | 0.1212 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0016 | 0.0442 | 0.0442 |
| Echinococcus granulosus | multidrug resistance associated protein 7 | 0.0028 | 0.1227 | 1 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0028 | 0.1227 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MAP (functional) | = 3 mmHg | Tested for maximum fall in mean arterial pressure in Spontaneously hypertensive rats after peroral administration by using 1% methyl cellulose as vehicle at 20 mg/kg | ChEMBL. | 6102151 |
| MAP (functional) | = 15 mmHg | Tested for maximum fall in mean arterial pressure in Spontaneously hypertensive rats after peroral administration by using 1% methyl cellulose as vehicle at 20 mg/kg | ChEMBL. | 6102151 |
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.