Detailed information for compound 201742
Basic information
Technical information
- TDR Targets ID: 201742
- Name: N,2-dihydroxy-N'-[(2S)-1-[2-(4-methylphenyl)e thylamino]-1-oxo-4-phenylbutan-2-yl]propanedi amide
- MW: 413.467 | Formula: C22H27N3O5
-
H donors: 5
H acceptors: 5
LogP: 1.96
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: ONC(=O)C(C(=O)N[C@H](C(=O)NCCc1ccc(cc1)C)CCc1ccccc1)O
- InChi: 1S/C22H27N3O5/c1-15-7-9-17(10-8-15)13-14-23-20(27)18(12-11-16-5-3-2-4-6-16)24-21(28)19(26)22(29)25-30/h2-10,18-19,26,30H,11-14H2,1H3,(H,23,27)(H,24,28)(H,25,29)/t18-,19?/m0/s1
- InChiKey: HBFZTZFQAVERTR-OYKVQYDMSA-N
Network
Hover on a compound node to display the structore
Synonyms
- (2S)-2-[[2-hydroxy-3-(hydroxyamino)-3-oxo-propanoyl]amino]-4-phenyl-N-[2-(p-tolyl)ethyl]butanamide
- (2S)-2-[[2-hydroxy-3-(hydroxyamino)-1,3-dioxopropyl]amino]-4-phenyl-N-[2-(p-tolyl)ethyl]butanamide
- N,2-dihydroxy-N'-[(2S)-1-[2-(4-methylphenyl)ethylamino]-1-oxo-4-phenyl-butan-2-yl]propanediamide
- (2S)-2-[[2-hydroxy-3-(hydroxyamino)-3-keto-propanoyl]amino]-4-phenyl-N-[2-(p-tolyl)ethyl]butyramide
- (2S)-2-[[2-hydroxy-3-(hydroxyamino)-3-oxo-propanoyl]amino]-N-[2-(4-methylphenyl)ethyl]-4-phenyl-butanamide
- (2S)-2-[[2-hydroxy-3-(hydroxyamino)-1,3-dioxopropyl]amino]-N-[2-(4-methylphenyl)ethyl]-4-phenylbutanamide
- (2S)-2-[[2-hydroxy-3-(hydroxyamino)-3-keto-propanoyl]amino]-N-[2-(4-methylphenyl)ethyl]-4-phenyl-butyramide
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | matrix metallopeptidase 8 (neutrophil collagenase) | 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 | matrix metallopeptidase 7 M10 family | matrix metallopeptidase 8 (neutrophil collagenase) | 467 aa | 467 aa | 33.4 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma brucei | pyruvate kinase 1, putative | 0.0845 | 1 | 0.5 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.0845 | 1 | 0.5 |
| Echinococcus granulosus | geminin | 0.056 | 0.6451 | 0.6435 |
| Echinococcus multilocularis | pyruvate kinase | 0.0434 | 0.4872 | 0.4849 |
| Schistosoma mansoni | hypothetical protein | 0.0045 | 0.0024 | 0.0024 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0109 | 0.0818 | 0.0776 |
| Onchocerca volvulus | Matrix metalloproteinase homolog | 0.0058 | 0.0192 | 0.0192 |
| Echinococcus multilocularis | pyruvate kinase | 0.0667 | 0.778 | 0.777 |
| Echinococcus multilocularis | expressed conserved protein | 0.0102 | 0.0736 | 0.0694 |
| Echinococcus multilocularis | geminin | 0.056 | 0.6451 | 0.6435 |
| Schistosoma mansoni | hypothetical protein | 0.056 | 0.6451 | 0.6451 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.0845 | 1 | 1 |
| Echinococcus multilocularis | pyruvate kinase | 0.0434 | 0.4872 | 0.4849 |
| Echinococcus multilocularis | pyruvate kinase | 0.0845 | 1 | 1 |
| Brugia malayi | Pyruvate kinase, M2 isozyme | 0.0845 | 1 | 1 |
| Echinococcus granulosus | tumor protein p63 | 0.0294 | 0.3128 | 0.3097 |
| Echinococcus multilocularis | pyruvate kinase | 0.0845 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.0845 | 1 | 1 |
| Echinococcus multilocularis | protein dispatched 1 | 0.0053 | 0.0127 | 0.0082 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0155 | 0.1399 | 0.136 |
| Echinococcus granulosus | pyruvate kinase | 0.0845 | 1 | 1 |
| Chlamydia trachomatis | pyruvate kinase | 0.0845 | 1 | 0.5 |
| Trichomonas vaginalis | pyruvate kinase, putative | 0.0845 | 1 | 1 |
| Echinococcus granulosus | expressed conserved protein | 0.0102 | 0.0736 | 0.0694 |
| Brugia malayi | pyruvate kinase, muscle isozyme | 0.0178 | 0.1684 | 0.1646 |
| Loa Loa (eye worm) | hypothetical protein | 0.0057 | 0.0176 | 0.0176 |
| Echinococcus granulosus | pyruvate kinase | 0.0434 | 0.4872 | 0.4849 |
| Loa Loa (eye worm) | pyruvate kinase-PB | 0.0589 | 0.6812 | 0.6812 |
| Brugia malayi | pyruvate kinase | 0.0178 | 0.1684 | 0.1646 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.0845 | 1 | 1 |
| Brugia malayi | Pyruvate kinase, alpha/beta domain containing protein | 0.0256 | 0.2652 | 0.2619 |
| Plasmodium vivax | pyruvate kinase, putative | 0.0845 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0845 | 1 | 1 |
| Mycobacterium ulcerans | pyruvate kinase | 0.0845 | 1 | 0.5 |
| Toxoplasma gondii | pyruvate kinase PyK1 | 0.0845 | 1 | 1 |
| Loa Loa (eye worm) | pyruvate kinase | 0.0845 | 1 | 1 |
| Echinococcus multilocularis | tumor protein p63 | 0.0294 | 0.3128 | 0.3097 |
| Schistosoma mansoni | hypothetical protein | 0.0045 | 0.0024 | 0.0024 |
| Schistosoma mansoni | patched 1 | 0.0047 | 0.0045 | 0.0045 |
| Trypanosoma brucei | pyruvate kinase 1 | 0.0845 | 1 | 0.5 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0525 | 0.6012 | 0.6012 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0525 | 0.6012 | 0.6012 |
| Loa Loa (eye worm) | pyruvate kinase | 0.0178 | 0.1684 | 0.1684 |
| Brugia malayi | Matrixin family protein | 0.0064 | 0.0257 | 0.0213 |
| Leishmania major | pyruvate kinase | 0.0845 | 1 | 0.5 |
| Schistosoma mansoni | pyruvate kinase | 0.0845 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.0434 | 0.4872 | 0.4849 |
| Trypanosoma cruzi | pyruvate kinase 2, putative | 0.0845 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0045 | 0.0024 | 0.0024 |
| Echinococcus multilocularis | Niemann Pick C1 protein | 0.0109 | 0.0818 | 0.0776 |
| Schistosoma mansoni | hypothetical protein | 0.056 | 0.6451 | 0.6451 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.0845 | 1 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.0845 | 1 | 1 |
| Echinococcus granulosus | pyruvate kinase | 0.0434 | 0.4872 | 0.4849 |
| Loa Loa (eye worm) | matrixin family protein | 0.0058 | 0.0192 | 0.0192 |
| Loa Loa (eye worm) | pyruvate kinase | 0.0845 | 1 | 1 |
| Schistosoma mansoni | pyruvate kinase | 0.0434 | 0.4872 | 0.4872 |
| Loa Loa (eye worm) | pyruvate kinase | 0.0845 | 1 | 1 |
| Echinococcus granulosus | matrix metallopeptidase 7 M10 family | 0.0096 | 0.0657 | 0.0615 |
| Brugia malayi | Niemann-Pick C1 protein precursor | 0.0109 | 0.0818 | 0.0776 |
| Echinococcus multilocularis | matrix metallopeptidase 7 (M10 family) | 0.0096 | 0.0657 | 0.0615 |
| Schistosoma mansoni | niemann-pick C1 (NPC1) | 0.011 | 0.0839 | 0.0839 |
| Brugia malayi | MH2 domain containing protein | 0.0525 | 0.6012 | 0.5994 |
| Loa Loa (eye worm) | matrixin family protein | 0.0064 | 0.0257 | 0.0257 |
| Mycobacterium tuberculosis | Probable pyruvate kinase PykA | 0.0845 | 1 | 0.5 |
| Giardia lamblia | Pyruvate kinase | 0.0845 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0589 | 0.6812 | 0.6812 |
| Loa Loa (eye worm) | hypothetical protein | 0.0109 | 0.0818 | 0.0818 |
| Onchocerca volvulus | Pyruvate kinase homolog | 0.0845 | 1 | 1 |
| Mycobacterium leprae | Probable pyruvate kinase PykA | 0.0845 | 1 | 0.5 |
| Leishmania major | pyruvate kinase | 0.0845 | 1 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0045 | 0.0024 | 0.0024 |
| Onchocerca volvulus | Matrilysin homolog | 0.0058 | 0.0192 | 0.0192 |
| Entamoeba histolytica | pyruvate kinase, putative | 0.0589 | 0.6812 | 1 |
| Echinococcus granulosus | Niemann Pick C1 protein | 0.0155 | 0.1399 | 0.136 |
| Loa Loa (eye worm) | hypothetical protein | 0.0047 | 0.0045 | 0.0045 |
| Echinococcus multilocularis | pyruvate kinase | 0.0434 | 0.4872 | 0.4849 |
| Loa Loa (eye worm) | abnormal chemotaxis protein 14 | 0.0047 | 0.0045 | 0.0045 |
| Plasmodium falciparum | pyruvate kinase | 0.0845 | 1 | 1 |
Activities
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
- PubChem: 10787883
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.