Detailed information for compound 30207
Basic information
Technical information
- TDR Targets ID: 30207
- Name: N-[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl) -3-methyl-1-oxobutan-2-yl]-2-[(4R)-4-(1H-indo l-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acet amide
- MW: 494.543 | Formula: C25H30N6O5
-
H donors: 3
H acceptors: 6
LogP: 3.25
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(N[C@H](C(=O)c1nnc(o1)C(C)(C)C)C(C)C)CN1C(=O)N[C@@H](C1=O)Cc1c[nH]c2c1cccc2
- InChi: 1S/C25H30N6O5/c1-13(2)19(20(33)21-29-30-23(36-21)25(3,4)5)28-18(32)12-31-22(34)17(27-24(31)35)10-14-11-26-16-9-7-6-8-15(14)16/h6-9,11,13,17,19,26H,10,12H2,1-5H3,(H,27,35)(H,28,32)/t17-,19+/m1/s1
- InChiKey: DWWNQQVCOSBOCY-MJGOQNOKSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[(1S)-1-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-2-methyl-propyl]-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]acetamide
- N-[(1S)-1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)-oxomethyl]-2-methylpropyl]-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide
- N-[(2S)-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-3-methyl-1-oxo-butan-2-yl]-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]ethanamide
- N-[(1S)-1-(5-tert-butyl-1,3,4-oxadiazole-2-carbonyl)-2-methyl-propyl]-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1-yl]acetamide
- N-[(1S)-1-(5-tert-butyl1,3,4-oxadiazole-2-carbonyl)-2-methyl-propyl]-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxo-imidazolidin-1-yl]acetamide
- N-[(1S)-1-(5-tert-butyl1,3,4-oxadiazole-2-carbonyl)-2-methyl-propyl]-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-diketo-imidazolidin-1-yl]acetamide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | elastase, neutrophil expressed | 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
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Echinococcus granulosus | transmembrane protease serine 3 | elastase, neutrophil expressed | 267 aa | 236 aa | 27.5 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0139 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0139 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0139 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0139 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0139 | 1 | 1 |
| Leishmania major | casein kinase, putative | 0.0087 | 0.0198 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0139 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0139 | 1 | 1 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0087 | 0.0198 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0139 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0139 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0139 | 1 | 1 |
| Entamoeba histolytica | casein kinase, putative | 0.0087 | 0.0198 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0139 | 1 | 1 |
| Giardia lamblia | Kinase, CK1 Casein kinase | 0.0087 | 0.0198 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0139 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0139 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.0139 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0139 | 1 | 1 |
| Entamoeba histolytica | casein kinase 1, putative | 0.0087 | 0.0198 | 0.5 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0139 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0139 | 1 | 1 |
| Plasmodium vivax | casein kinase 1, putative | 0.0087 | 0.0198 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0139 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0139 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0139 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0139 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0087 | 0.0198 | 1 |
| Toxoplasma gondii | casein kinase I | 0.0087 | 0.0198 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0139 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.0139 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0139 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0139 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0139 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0087 | 0.0198 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0139 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0139 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0139 | 1 | 1 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0087 | 0.0198 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0139 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0139 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0139 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0139 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0087 | 0.0198 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0139 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0139 | 1 | 1 |
| Trypanosoma brucei | casein kinase I, isoform 2 | 0.0087 | 0.0198 | 0.5 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0139 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0139 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0087 | 0.0198 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0139 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0139 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0139 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, delta isoform, putative | 0.0087 | 0.0198 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0139 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0139 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0139 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0139 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0139 | 1 | 1 |
| Trypanosoma cruzi | casein kinase, putative | 0.0087 | 0.0198 | 1 |
| Trichomonas vaginalis | CK1 family protein kinase | 0.0087 | 0.0198 | 0.5 |
| Onchocerca volvulus | 0.0087 | 0.0198 | 0.0198 | |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0139 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0139 | 1 | 1 |
| Plasmodium falciparum | casein kinase 1 | 0.0087 | 0.0198 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0139 | 1 | 1 |
| Onchocerca volvulus | 0.0139 | 1 | 1 | |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0139 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Inhibition (functional) | = 22 % | Inhibition of HNE-induced lung hemorrhage in hamsters after oral administration of 30 mg/kg followed by intratracheal instillation of HNE (10 U/lung) | ChEMBL. | 11312926 |
| Ki (binding) | = 163 nM | Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate | ChEMBL. | 11312926 |
| Ki (binding) | = 163 nM | Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate | ChEMBL. | 11312926 |
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: CHEMBL24260
- PubChem: 10577142
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.