Detailed information for compound 228180
Basic information
Technical information
- TDR Targets ID: 228180
- Name: 3-[4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-3 -oxo-1,4-benzoxazin-2-yl]benzenecarbothioamid e
- MW: 465.651 | Formula: C27H35N3O2S
-
H donors: 0
H acceptors: 1
LogP: 5.69
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1C(Oc2c(N1CCCCCN1C(C)CCCC1C)cccc2)c1cccc(c1)C(=N)S
- InChi: 1S/C27H35N3O2S/c1-19-10-8-11-20(2)29(19)16-6-3-7-17-30-23-14-4-5-15-24(23)32-25(27(30)31)21-12-9-13-22(18-21)26(28)33/h4-5,9,12-15,18-20,25H,3,6-8,10-11,16-17H2,1-2H3,(H2,28,33)
- InChiKey: IQZUQYWONQLPBN-UHFFFAOYSA-N
Network
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Synonyms
- 3-[4-[5-(2,6-dimethyl-1-piperidyl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarbothioamide
- 3-[4-[5-(2,6-dimethyl-1-piperidinyl)pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarbothioamide
- 3-[4-[5-(2,6-dimethylpiperidino)pentyl]-3-keto-1,4-benzoxazin-2-yl]thiobenzamide
- 3-[4-[5-(2,6-dimethyl-1-piperidyl)pentyl]-3-keto-1,4-benzoxazin-2-yl]thiobenzamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | coagulation factor X | Starlite/ChEMBL | References |
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 |
|---|---|---|---|---|
| Trypanosoma cruzi | adenosine monophosphate deaminase, putative | 0.5033 | 0.5287 | 1 |
| Plasmodium vivax | adenosine deaminase, putative | 0.7929 | 1 | 1 |
| Echinococcus multilocularis | adenosine deaminase | 0.7929 | 1 | 1 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.7929 | 1 | 1 |
| Trypanosoma cruzi | adenosine monophosphate deaminase-like protein, putative | 0.5033 | 0.5287 | 1 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.7929 | 1 | 1 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.7929 | 1 | 0.5 |
| Mycobacterium leprae | Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) | 0.7929 | 1 | 0.5 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.5033 | 0.5287 | 1 |
| Entamoeba histolytica | adenosine deaminase, putative | 0.7929 | 1 | 1 |
| Mycobacterium tuberculosis | Probable adenosine deaminase Add (adenosine aminohydrolase) | 0.7929 | 1 | 0.5 |
| Toxoplasma gondii | Adenosine/AMP deaminase domain-containing protein | 0.7929 | 1 | 1 |
| Onchocerca volvulus | AMP deaminase 2 homolog | 0.5033 | 0.5287 | 0.3812 |
| Trypanosoma brucei | AMP deaminase, putative | 0.5033 | 0.5287 | 0.5 |
| Trichomonas vaginalis | adenosine deaminase, putative | 0.7929 | 1 | 0.5 |
| Leishmania major | AMP deaminase, putative | 0.5033 | 0.5287 | 0.3812 |
| Leishmania major | AMP deaminase, putative,adenosine monophosphate deaminase-like protein | 0.5033 | 0.5287 | 0.3812 |
| Leishmania major | adenosine monophosphate deaminase, putative,AMP deaminase, putative | 0.5033 | 0.5287 | 0.3812 |
| Leishmania major | adenine aminohydrolase | 0.7929 | 1 | 1 |
| Schistosoma mansoni | adenosine deaminase | 0.7929 | 1 | 1 |
| Treponema pallidum | adenosine deaminase | 0.7929 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.468 | 0.4713 | 0.4713 |
| Plasmodium falciparum | adenosine deaminase | 0.7929 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.468 | 0.4713 | 0.4713 |
| Onchocerca volvulus | Adenosine deaminase homolog | 0.7929 | 1 | 1 |
| Mycobacterium ulcerans | adenosine deaminase | 0.7929 | 1 | 0.5 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.5033 | 0.5287 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.468 | 0.4713 | 0.4713 |
| Loa Loa (eye worm) | AMP deaminase | 0.5033 | 0.5287 | 0.5287 |
| Loa Loa (eye worm) | hypothetical protein | 0.3249 | 0.2385 | 0.2385 |
| Leishmania major | AMP deaminase, putative,amp deaminase-like protein | 0.5033 | 0.5287 | 0.3812 |
| Trypanosoma brucei | AMP deaminase, putative | 0.5033 | 0.5287 | 0.5 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.5033 | 0.5287 | 1 |
| Trypanosoma brucei | adenosine monophosphate deaminase, putative | 0.5033 | 0.5287 | 0.5 |
| Schistosoma mansoni | adenosine deaminase-related | 0.7929 | 1 | 1 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.5033 | 0.5287 | 1 |
| Echinococcus granulosus | adenosine deaminase | 0.7929 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.7929 | 1 | 1 |
| Trypanosoma brucei | AMP deaminase, putative | 0.5033 | 0.5287 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.468 | 0.4713 | 0.4713 |
| Trypanosoma cruzi | AMP deaminase, putative | 0.5033 | 0.5287 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 17 uM | In vitro inhibition of coagulation factor Xa. | ChEMBL. | 11063603 |
| IC50 (binding) | = 17 uM | In vitro inhibition of coagulation factor Xa. | ChEMBL. | 11063603 |
| Inhibition (binding) | = 5.2 % | In vitro inhibitory activity against trypsin at 100 uM | ChEMBL. | 11063603 |
| Inhibition (binding) | = 5.2 % | In vitro inhibitory activity against trypsin at 100 uM | ChEMBL. | 11063603 |
| Inhibition (binding) | = 20 % | Inhibition of thrombin at 100 microM | ChEMBL. | 11063603 |
| Inhibition (binding) | = 20 % | Inhibition of thrombin at 100 microM | ChEMBL. | 11063603 |
| Inhibition (binding) | = 29 % | Inhibition of plasmin at 100 microM | ChEMBL. | 11063603 |
| Inhibition (binding) | = 29 % | Inhibition of plasmin at 100 microM | ChEMBL. | 11063603 |
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: CHEMBL338060
- PubChem: 18675385
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.