Detailed information for compound 437092
Basic information
Technical information
- Name: Unnamed compound
- MW: 233.309 | Formula: C13H19N3O
-
H donors: 1
H acceptors: 2
LogP: 1.16
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: C=CC[C@@H]1CN[C@@H](C1)C(=O)N1CCC[C@H]1C#N
- InChi: 1S/C13H19N3O/c1-2-4-10-7-12(15-9-10)13(17)16-6-3-5-11(16)8-14/h2,10-12,15H,1,3-7,9H2/t10-,11-,12-/m0/s1
- InChiKey: LEUYPJDURDVUOX-SRVKXCTJSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | dipeptidyl-peptidase 4 | Starlite/ChEMBL | References |
| Plasmodium falciparum | beta-ketoacyl-ACP synthase III | Curated by TDR Targets | References |
Predicted pathogen targets for this compound
By orthology
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 | C-8 sterol isomerase, putative | 0.0358 | 0.9187 | 1 |
| Schistosoma mansoni | lipoxygenase | 0.012 | 0.1593 | 0.3587 |
| Leishmania major | C-8 sterol isomerase-like protein | 0.0358 | 0.9187 | 1 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.0383 | 1 | 0.5 |
| Echinococcus multilocularis | dipeptidyl aminopeptidaseprotein | 0.0209 | 0.4441 | 1 |
| Plasmodium vivax | beta-ketoacyl-acyl carrier protein synthase III precursor, putative | 0.0383 | 1 | 0.5 |
| Toxoplasma gondii | dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein | 0.007 | 0 | 0.5 |
| Schistosoma mansoni | lipoxygenase | 0.0084 | 0.0437 | 0.0984 |
| Wolbachia endosymbiont of Brugia malayi | 3-oxoacyl-ACP synthase | 0.0383 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0358 | 0.9187 | 1 |
| Loa Loa (eye worm) | prolyl oligopeptidase | 0.0209 | 0.4441 | 0.1511 |
| Mycobacterium ulcerans | 3-oxoacyl-ACP synthase | 0.0383 | 1 | 0.5 |
| Echinococcus granulosus | dipeptidyl aminopeptidaseprotein | 0.0209 | 0.4441 | 1 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.0209 | 0.4441 | 0.4834 |
| Mycobacterium tuberculosis | 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) | 0.0383 | 1 | 0.5 |
| Schistosoma mansoni | subfamily S9B unassigned peptidase (S09 family) | 0.0209 | 0.4441 | 1 |
| Onchocerca volvulus | Dipeptidyl peptidase family member 1 homolog | 0.0209 | 0.4441 | 0.5 |
| Mycobacterium ulcerans | beta-ketoacyl synthase-like protein | 0.0383 | 1 | 0.5 |
| Plasmodium falciparum | beta-ketoacyl-ACP synthase III | 0.0383 | 1 | 0.5 |
| Brugia malayi | ERG2 and Sigma1 receptor like protein | 0.0358 | 0.9187 | 1 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.012 | 0.1593 | 0.3587 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.012 | 0.1593 | 0.3587 |
| Trypanosoma brucei | C-8 sterol isomerase, putative | 0.0358 | 0.9187 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 3.5 nM | Inhibition of human DPP4 | ChEMBL. | 17292611 |
| IC50 (binding) | = 3.5 nM | Inhibition of human DPP4 | ChEMBL. | 17293118 |
| IC50 (binding) | = 3.5 nM | Inhibition of human DPP4 | ChEMBL. | 17292611 |
| IC50 (binding) | = 3.5 nM | Inhibition of human DPP4 | ChEMBL. | 17293118 |
| Inhibition (functional) | = 38 % | Ex vivo inhibition of DPP4 in Sprague-Dawley rat plasma at 1 mg/kg, po after 6 hrs | ChEMBL. | 17292611 |
| Inhibition (binding) | = 38 % | Ex vivo inhibition of DPP4 in Sprague-Dawley rat plasma at 1 mg/kg, po after 6 hrs | ChEMBL. | 17293118 |
| Inhibition (binding) | = 38 % | Ex vivo inhibition of DPP4 in Sprague-Dawley rat plasma at 1 mg/kg, po after 6 hrs | ChEMBL. | 17293118 |
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: CHEMBL245069
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.