Detailed information for compound 454625
Basic information
Technical information
- Name: Unnamed compound
- MW: 380.935 | Formula: C18H25ClN4OS
-
H donors: 1
H acceptors: 1
LogP: 2.33
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1ccc(cc1)N1CCN(CC1)[C@@H]1CN[C@@H](C1)C(=O)N1CSCC1
- InChi: 1S/C18H25ClN4OS/c19-14-1-3-15(4-2-14)21-5-7-22(8-6-21)16-11-17(20-12-16)18(24)23-9-10-25-13-23/h1-4,16-17,20H,5-13H2/t16-,17-/m0/s1
- InChiKey: HUCAZWQANUYDPW-IRXDYDNUSA-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 |
| Rattus norvegicus | Dipeptidyl peptidase IV | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Candida albicans | dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor | Dipeptidyl peptidase IV | 767 aa | 814 aa | 25.6 % |
| Onchocerca volvulus | Dipeptidyl peptidase IV | 767 aa | 637 aa | 27.0 % | |
| Candida albicans | dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor | Dipeptidyl peptidase IV | 767 aa | 814 aa | 25.6 % |
| Onchocerca volvulus | Dipeptidyl peptidase IV | 767 aa | 789 aa | 30.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | nuclear hormone receptor | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Schistosoma mansoni | subfamily S9B unassigned peptidase (S09 family) | 0.0418 | 0.7437 | 0.7437 |
| Schistosoma mansoni | coup transcription factor | 0.0476 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0476 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0476 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0476 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0476 | 1 | 1 |
| Echinococcus granulosus | dipeptidyl aminopeptidaseprotein | 0.0418 | 0.7437 | 0.7437 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0476 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0476 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0476 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0476 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0476 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0476 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0476 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Brugia malayi | prolyl oligopeptidase family protein | 0.0418 | 0.7437 | 0.7437 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0476 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | dipeptidyl aminopeptidaseprotein | 0.0418 | 0.7437 | 0.7437 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0476 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0476 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0476 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0476 | 1 | 1 |
| Onchocerca volvulus | 0.0476 | 1 | 1 | |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0476 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | prolyl oligopeptidase | 0.0418 | 0.7437 | 0.7437 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0476 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0476 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0476 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0476 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0476 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0476 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0476 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0476 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0476 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0476 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0476 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0476 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 8.7 nmol/L | Inhibition of DPP4 in human plasma by fluorescence assay | ChEMBL. | 17317162 |
| IC50 (binding) | = 8.7 nmol/L | Inhibition of DPP4 in human plasma by fluorescence assay | ChEMBL. | 17317162 |
| IC50 (binding) | = 10.3 nmol/L | Inhibition of DPP4 in rat plasma by fluorescence assay | ChEMBL. | 17317162 |
| IC50 (binding) | = 10.3 nmol/L | Inhibition of DPP4 in rat plasma by fluorescence assay | ChEMBL. | 17317162 |
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: CHEMBL238507
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.