Detailed information for compound 433258

Basic information

Technical information
  • TDR Targets ID: 433258
  • Name: (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-( 4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbo nyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]- 3-hydroxybutanoic acid
  • MW: 565.617 | Formula: C29H35N5O7
  • H donors: 7 H acceptors: 7 LogP: -1.12 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1c[nH]c2c1cccc2)N
  • InChi: 1S/C29H35N5O7/c1-16(35)25(29(40)41)33-26(37)23(14-18-15-31-22-6-3-2-5-20(18)22)32-27(38)24-7-4-12-34(24)28(39)21(30)13-17-8-10-19(36)11-9-17/h2-3,5-6,8-11,15-16,21,23-25,31,35-36H,4,7,12-14,30H2,1H3,(H,32,38)(H,33,37)(H,40,41)/t16-,21+,23+,24+,25+/m1/s1
  • InChiKey: WEGGKZQIJMQCGR-RECQUVTISA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid
  • (2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-hydroxybutanoic acid
  • (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid
  • (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]prolyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butyric acid
  • hemorphin 4
  • (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butyric acid
  • (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid
  • 103930-64-9
  • Hemorphin-4
  • L-Threonine, N-(N-(1-L-tyrosyl-L-prolyl)-L-tryptophyl)-
  • Tyr-pro-trp-thr
  • Tyrosyl-prolyl-tryptophyl-threonine

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
Leishmania major casein kinase II, putative 0.0274 0.1686 0.5
Echinococcus multilocularis neural cadherin 0.0132 0.0362 0.0362
Echinococcus multilocularis neurogenic locus notch protein 0.0132 0.0362 0.0362
Onchocerca volvulus 0.0407 0.2917 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0092 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Echinococcus granulosus acetylcholinesterase 0.0547 0.4215 0.4215
Loa Loa (eye worm) animal heme peroxidase 0.0407 0.2917 0.6921
Echinococcus multilocularis acetylcholinesterase 0.0547 0.4215 0.4215
Brugia malayi Animal haem peroxidase family protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0132 0.0362 0.1242
Echinococcus multilocularis protein jagged 1 0.0132 0.0362 0.0362
Onchocerca volvulus 0.0132 0.0362 0.1242
Echinococcus granulosus slit 2 protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Echinococcus multilocularis lipoxygenase domain containing protein 0.0196 0.0958 0.0958
Entamoeba histolytica protein kinase domain containing protein 0.0274 0.1686 0.5
Trypanosoma cruzi casein kinase II, putative 0.0274 0.1686 0.5
Onchocerca volvulus 0.0132 0.0362 0.1242
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0366 0.2534 0.2534
Schistosoma mansoni cell polarity protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Loa Loa (eye worm) carboxylesterase 0.0547 0.4215 1
Schistosoma mansoni hypothetical protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Onchocerca volvulus Chorion peroxidase homolog 0.0407 0.2917 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Schistosoma mansoni lipoxygenase 0.0819 0.6733 0.6733
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Onchocerca volvulus 0.0132 0.0362 0.1242
Trichomonas vaginalis CMGC family protein kinase 0.0274 0.1686 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Trichomonas vaginalis CMGC family protein kinase 0.0274 0.1686 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Echinococcus granulosus neural cadherin 0.0132 0.0362 0.0362
Brugia malayi Animal haem peroxidase family protein 0.0407 0.2917 0.6921
Brugia malayi Cadherin domain containing protein 0.0132 0.0362 0.086
Echinococcus multilocularis lipoxygenase domain containing protein 0.0196 0.0958 0.0958
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0547 0.4215 0.4215
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0274 0.1686 1
Brugia malayi EGF-like domain containing protein 0.0132 0.0362 0.086
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Echinococcus multilocularis notch 0.0132 0.0362 0.0362
Loa Loa (eye worm) animal heme peroxidase 0.0407 0.2917 0.6921
Brugia malayi Calcium binding EGF domain containing protein 0.0132 0.0362 0.086
Echinococcus granulosus protein jagged 2 0.0132 0.0362 0.0362
Echinococcus granulosus peroxidasin 0.0407 0.2917 0.2917
Echinococcus multilocularis peroxidasin 0.0407 0.2917 0.2917
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0 0.5
Onchocerca volvulus Peroxidasin homolog 0.0407 0.2917 1
Echinococcus multilocularis neurogenic locus notch protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Loa Loa (eye worm) hypothetical protein 0.0196 0.0958 0.2273
Trypanosoma brucei Casein kinase II 0.0274 0.1686 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0547 0.4215 0.4215
Brugia malayi Calcium binding EGF domain containing protein 0.0132 0.0362 0.086
Schistosoma mansoni septate junction protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) acetylcholinesterase 1 0.0547 0.4215 1
Schistosoma mansoni laminin gamma-3 chain 0.0132 0.0362 0.0362
Echinococcus multilocularis fibropellin Ia 0.0132 0.0362 0.0362
Echinococcus multilocularis Polycystic kidney disease protein 0.0196 0.0958 0.0958
Echinococcus granulosus lipoxygenase domain containing protein 0.0196 0.0958 0.0958
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0132 0.0362 0.0362
Schistosoma mansoni notch 0.0132 0.0362 0.0362
Brugia malayi EGF-like domain containing protein 0.0132 0.0362 0.086
Brugia malayi Animal haem peroxidase family protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Brugia malayi hypothetical protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Echinococcus granulosus protein jagged 2 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Echinococcus granulosus delta-like protein 1 0.0132 0.0362 0.0362
Echinococcus multilocularis slit 2 protein 0.0132 0.0362 0.0362
Echinococcus multilocularis neurogenic locus protein delta 0.0132 0.0362 0.0362
Echinococcus multilocularis neurogenic locus notch protein 4 0.0132 0.0362 0.0362
Onchocerca volvulus Slit protein homolog 0.0132 0.0362 0.1242
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Brugia malayi EGF-like domain containing protein 0.0132 0.0362 0.086
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Echinococcus granulosus protein jagged 1 0.0132 0.0362 0.0362
Brugia malayi Blistered cuticle protein 3 0.0407 0.2917 0.6921
Loa Loa (eye worm) blistered cuticle protein 3 0.0407 0.2917 0.6921
Echinococcus granulosus fibropellin Ia 0.0132 0.0362 0.0362
Echinococcus multilocularis fat cadherin tumor suppressor 0.0132 0.0362 0.0362
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.1171 1 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Schistosoma mansoni peroxidasin 0.0407 0.2917 0.2917
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Echinococcus granulosus RUN 0.0196 0.0958 0.0958
Brugia malayi hypothetical protein 0.0196 0.0958 0.2273
Trichomonas vaginalis CMGC family protein kinase 0.0274 0.1686 1
Schistosoma mansoni hypothetical protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Onchocerca volvulus Putative cubilin 0.0132 0.0362 0.1242
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Schistosoma mansoni hypothetical protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) Notch2 0.0132 0.0362 0.086
Brugia malayi notch-like transmembrane receptor 0.0132 0.0362 0.086
Trichomonas vaginalis CMGC family protein kinase 0.0274 0.1686 1
Entamoeba histolytica casein kinase, putative 0.0274 0.1686 0.5
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0274 0.1686 0.4
Onchocerca volvulus 0.0132 0.0362 0.1242
Onchocerca volvulus 0.0132 0.0362 0.1242
Brugia malayi EGF-like domain containing protein 0.0132 0.0362 0.086
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) animal heme peroxidase 0.0407 0.2917 0.6921
Schistosoma mansoni slit 0.0132 0.0362 0.0362
Brugia malayi Animal haem peroxidase family protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Schistosoma mansoni hypothetical protein 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Brugia malayi Muscle positioning protein 4 0.0132 0.0362 0.086
Echinococcus granulosus carboxylesterase 5A 0.0547 0.4215 0.4215
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0092 0 0.5
Echinococcus multilocularis protein jagged 1 0.0132 0.0362 0.0362
Echinococcus granulosus neurogenic locus notch protein 4 0.0132 0.0362 0.0362
Schistosoma mansoni rab6-interacting 0.0196 0.0958 0.0958
Schistosoma mansoni peroxidasin 0.0407 0.2917 0.2917
Loa Loa (eye worm) hypothetical protein 0.0547 0.4215 1
Schistosoma mansoni protein kinase 0.0274 0.1686 0.1686
Brugia malayi EGF-like domain containing protein 0.0132 0.0362 0.086
Trichomonas vaginalis CMGC family protein kinase 0.0274 0.1686 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0274 0.1686 0.1686
Onchocerca volvulus 0.0407 0.2917 1
Brugia malayi Carboxylesterase family protein 0.0547 0.4215 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Brugia malayi Peroxidasin 0.0407 0.2917 0.6921
Schistosoma mansoni hypothetical protein 0.0132 0.0362 0.0362
Schistosoma mansoni hypothetical protein 0.0132 0.0362 0.0362
Onchocerca volvulus 0.0196 0.0958 0.3283
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Schistosoma mansoni retinoic acid receptor RXR 0.0402 0.2864 0.2864
Schistosoma mansoni lipoxygenase 0.1171 1 1
Brugia malayi EGF-like domain containing protein 0.0132 0.0362 0.086
Schistosoma mansoni hypothetical protein 0.0196 0.0958 0.0958
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086
Echinococcus granulosus acetylcholinesterase 0.0547 0.4215 0.4215
Brugia malayi Delta serrate ligand family protein 0.0132 0.0362 0.086
Brugia malayi Cadherin domain containing protein 0.0132 0.0362 0.086
Brugia malayi GCC2 and GCC3 family protein 0.0132 0.0362 0.086
Trichomonas vaginalis CMGC family protein kinase 0.0274 0.1686 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Brugia malayi Casein kinase II, alpha chain 0.0274 0.1686 0.4
Echinococcus multilocularis RUN 0.0196 0.0958 0.0958
Loa Loa (eye worm) animal heme peroxidase 0.0407 0.2917 0.6921
Schistosoma mansoni notch 0.0132 0.0362 0.0362
Schistosoma mansoni rab6-interacting 0.0196 0.0958 0.0958
Plasmodium falciparum casein kinase 2, alpha subunit 0.0274 0.1686 1
Echinococcus multilocularis neurogenic locus protein delta 0.0132 0.0362 0.0362
Echinococcus granulosus neurogenic locus notch protein 0.0132 0.0362 0.0362
Echinococcus granulosus neurogenic locus protein delta 0.0132 0.0362 0.0362
Echinococcus multilocularis protein jagged 2 0.0132 0.0362 0.0362
Loa Loa (eye worm) notch protein 0.0132 0.0362 0.086
Schistosoma mansoni notch 0.0132 0.0362 0.0362
Loa Loa (eye worm) hypothetical protein 0.0196 0.0958 0.2273
Giardia lamblia Kinase, CMGC CK2 0.0274 0.1686 1
Schistosoma mansoni notch 0.0132 0.0362 0.0362
Brugia malayi EGF-like domain containing protein 0.0132 0.0362 0.086
Onchocerca volvulus Dual oxidase homolog 0.0407 0.2917 1
Schistosoma mansoni polycystin 1-related 0.0196 0.0958 0.0958
Plasmodium vivax unspecified product 0.0274 0.1686 1
Onchocerca volvulus Neurogenic locus notch homolog 0.0132 0.0362 0.1242
Onchocerca volvulus 0.0407 0.2917 1
Echinococcus granulosus notch 0.0132 0.0362 0.0362
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0132 0.0362 0.086
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0402 0.2864 0.2864
Onchocerca volvulus Peroxidase homolog 0.0407 0.2917 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0092 0 0.5
Schistosoma mansoni loxhd1 0.0196 0.0958 0.0958
Loa Loa (eye worm) doublecortin family protein 0.0196 0.0958 0.2273
Schistosoma mansoni notch 0.0132 0.0362 0.0362
Echinococcus multilocularis casein kinase ii subunit alpha 0.0274 0.1686 0.1686
Onchocerca volvulus Peroxidasin homolog 0.0407 0.2917 1
Echinococcus granulosus Polycystic kidney disease protein 0.0196 0.0958 0.0958
Trichomonas vaginalis CMGC family protein kinase 0.0274 0.1686 1
Onchocerca volvulus Peroxidase homolog 0.0407 0.2917 1
Toxoplasma gondii CMGC kinase, CK2 family 0.0274 0.1686 1
Onchocerca volvulus 0.0196 0.0958 0.3283
Echinococcus granulosus lipoxygenase domain containing protein 0.0196 0.0958 0.0958
Brugia malayi hypothetical protein 0.0196 0.0958 0.2273
Brugia malayi Carboxylesterase family protein 0.0547 0.4215 1
Brugia malayi Animal haem peroxidase family protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0547 0.4215 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Loa Loa (eye worm) hypothetical protein 0.0407 0.2917 0.6921
Schistosoma mansoni notch 0.0132 0.0362 0.0362
Echinococcus granulosus neurogenic locus notch protein 0.0132 0.0362 0.0362
Schistosoma mansoni hypothetical protein 0.0132 0.0362 0.0362
Echinococcus multilocularis acetylcholinesterase 0.0547 0.4215 0.4215
Brugia malayi Doublecortin family protein 0.0196 0.0958 0.2273
Echinococcus granulosus protein jagged 1 0.0132 0.0362 0.0362
Brugia malayi Calcium binding EGF domain containing protein 0.0132 0.0362 0.086
Loa Loa (eye worm) hypothetical protein 0.0132 0.0362 0.086

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current at 10 uM by two electrode voltage clamping technique ChEMBL. 17676725
Inhibition (functional) Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as BzATP-induced ethidium accumulation at 10 uM ChEMBL. 17676725
Inhibition (functional) 0 Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current at 10 uM by two electrode voltage clamping technique ChEMBL. 17676725
Inhibition (functional) 0 Antagonist activity at human recombinant P2X7 receptor expressed in HEK293 cells assessed as BzATP-induced ethidium accumulation at 10 uM ChEMBL. 17676725
Inhibition (functional) = 13.3 % Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current at 10 uM by two electrode voltage clamping technique ChEMBL. 17676725
Inhibition (functional) = 13.3 % Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current at 10 uM by two electrode voltage clamping technique ChEMBL. 17676725

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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