Detailed information for compound 1552578

Basic information

Technical information
  • TDR Targets ID: 1552578
  • Name: (2S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl )sulfonylamino]-3-phenylpropanoyl]piperidine- 4-carbonyl]amino]butanoic acid
  • MW: 531.621 | Formula: C26H33N3O7S
  • H donors: 4 H acceptors: 7 LogP: 1.92 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1)O
  • InChi: 1S/C26H33N3O7S/c1-17-8-10-21(11-9-17)37(35,36)28-22(16-19-6-4-3-5-7-19)25(32)29-14-12-20(13-15-29)24(31)27-23(18(2)30)26(33)34/h3-11,18,20,22-23,28,30H,12-16H2,1-2H3,(H,27,31)(H,33,34)/t18?,22-,23-/m0/s1
  • InChiKey: YXRGVCNUKFIEBH-BFLQJQPQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoyl]piperidine-4-carbonyl]amino]butanoic acid
  • (2S)-3-hydroxy-2-[[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-1-oxo-3-phenylpropyl]-4-piperidinyl]-oxomethyl]amino]butanoic acid
  • (2S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoyl]piperidine-4-carbonyl]amino]butyric acid
  • (2S)-3-hydroxy-2-[[1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-propanoyl]piperidin-4-yl]carbonylamino]butanoic acid
  • STOCK1N-48579

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus aldo keto reductase 0.0127 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase 0.0127 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0127 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Leishmania major prostaglandin f synthase, putative 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Onchocerca volvulus 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Leishmania major aldo-keto reductase-like protein 0.0127 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Echinococcus multilocularis aldo keto reductase 0.0127 1 1
Giardia lamblia Aldose reductase 0.0127 1 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0127 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0127 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0127 1 0.5
Onchocerca volvulus 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Schistosoma mansoni aldo-keto reductase 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Schistosoma mansoni aldo-keto reductase 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Echinococcus multilocularis aldo keto reductase 0.0127 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Echinococcus granulosus hypothetical protein 0.0127 1 1
Entamoeba histolytica aldose reductase, putative 0.0127 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Onchocerca volvulus 0.0127 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0127 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0127 1 0.5
Mycobacterium ulcerans oxidoreductase 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0127 1 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 1 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Trypanosoma cruzi aldo-keto reductase 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase 0.0127 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Trypanosoma brucei prostaglandin f synthase 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Giardia lamblia Aldose reductase 0.0127 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0127 1 0.5
Onchocerca volvulus 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0127 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Schistosoma mansoni pol-related 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0127 1 1
Loa Loa (eye worm) hypothetical protein 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0127 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Onchocerca volvulus 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Loa Loa (eye worm) oxidoreductase 0.0127 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0127 1 1
Loa Loa (eye worm) oxidoreductase 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5
Onchocerca volvulus 0.0127 1 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0127 1 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0127 1 1
Toxoplasma gondii aldose reductase, putative 0.0127 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0127 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.