Detailed information for compound 931842

Basic information

Technical information
  • TDR Targets ID: 931842
  • Name: (4R)-2-[(1S)-1-[[(2S)-1-[(2S)-2-amino-3-(4-hy droxyphenyl)propanoyl]pyrrolidine-2-carbonyl] amino]-2-phenylethyl]-1,3-thiazolidine-4-carb oxamide
  • MW: 511.636 | Formula: C26H33N5O4S
  • H donors: 5 H acceptors: 4 LogP: 1.48 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C1SC[C@H](N1)C(=O)N)Cc1ccccc1)N
  • InChi: 1S/C26H33N5O4S/c27-19(13-17-8-10-18(32)11-9-17)26(35)31-12-4-7-22(31)24(34)29-20(14-16-5-2-1-3-6-16)25-30-21(15-36-25)23(28)33/h1-3,5-6,8-11,19-22,25,30,32H,4,7,12-15,27H2,(H2,28,33)(H,29,34)/t19-,20-,21-,22-,25?/m0/s1
  • InChiKey: BVYKBUHRHISHAP-PEYPPHMUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R)-2-[(1S)-1-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-2-phenyl-ethyl]thiazolidine-4-carboxamide
  • (4R)-2-[(1S)-1-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-2-phenylethyl]-4-thiazolidinecarboxamide
  • (4R)-2-[(1S)-1-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]carbonylamino]-2-phenyl-ethyl]-1,3-thiazolidine-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Mu opioid receptor 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
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Onchocerca volvulus Mu opioid receptor   398 aa 376 aa 26.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Mu opioid receptor   398 aa 334 aa 24.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cyclin dependent kinase 7 0.0135 0.0151 0.0151
Plasmodium vivax glycogen synthase kinase 3, putative 0.0402 0.0757 0.1433
Entamoeba histolytica protein kinase, putative 0.0402 0.0757 0.1762
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.2398 0.528 1
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0077 0.0021 0.0021
Trichomonas vaginalis cyclins, putative 0.0077 0.002 0.0038
Trypanosoma brucei protein kinase, putative 0.0402 0.0757 0.1433
Echinococcus multilocularis cyclin dependent kinase 0.0849 0.177 0.177
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.119 0.2543 0.4816
Brugia malayi Cyclin, N-terminal domain containing protein 0.0139 0.0161 0.0219
Trypanosoma brucei protein kinase, putative 0.0117 0.0111 0.0211
Entamoeba histolytica protein kinase domain containing protein 0.0104 0.0082 0.019
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.119 0.2543 0.3454
Trichomonas vaginalis CMGC family protein kinase 0.0402 0.0757 0.1433
Echinococcus multilocularis cyclin dependent kinase 1 0.0849 0.177 0.177
Brugia malayi cyclin-dependent kinase 9 0.0104 0.0082 0.0111
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0402 0.0757 0.1278
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0402 0.0757 0.0757
Giardia lamblia Kinase, CMGC DYRK 0.119 0.2543 0.4816
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0849 0.177 0.3233
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0109 0.0094 0.0178
Trypanosoma cruzi cyclin, putative 0.0077 0.002 0.0038
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0402 0.0757 0.0757
Trypanosoma cruzi cyclin 6, putative 0.0077 0.002 0.0038
Plasmodium falciparum glycogen synthase kinase 3 0.0402 0.0757 0.1433
Echinococcus granulosus dual specificity 0.1963 0.4295 0.4295
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0077 0.0021 0.0021
Trypanosoma cruzi cdc2-related kinase 1 0.0849 0.177 0.3353
Trichomonas vaginalis CMGC family protein kinase 0.0849 0.177 0.3353
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.2398 0.528 1
Trichomonas vaginalis CMGC family protein kinase 0.0109 0.0094 0.0178
Loa Loa (eye worm) CAMK/PIM protein kinase 0.3317 0.7362 0.7362
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0402 0.0757 0.0757
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0109 0.0094 0.0178
Echinococcus multilocularis dual specificity protein kinase clk2 0.2398 0.528 0.528
Trichomonas vaginalis CMGC family protein kinase 0.0402 0.0757 0.1433
Echinococcus multilocularis dual specificity 0.119 0.2543 0.2543
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0109 0.0094 0.0178
Loa Loa (eye worm) hypothetical protein 0.1903 0.4158 0.4158
Echinococcus granulosus cyclin dependent kinase 9 0.0104 0.0082 0.0082
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.119 0.2543 0.4723
Entamoeba histolytica protein kinase domain containing protein 0.0402 0.0757 0.1762
Trypanosoma cruzi CYC2-like cyclin, putative 0.0077 0.002 0.0038
Trichomonas vaginalis CMGC family protein kinase 0.0849 0.177 0.3353
Giardia lamblia Kinase, CMGC CDK 0.0849 0.177 0.3353
Entamoeba histolytica cyclin, putative 0.0077 0.002 0.0046
Echinococcus granulosus cyclin dependent kinase 1 0.0849 0.177 0.177
Echinococcus multilocularis dual specificity 0.119 0.2543 0.2543
Trichomonas vaginalis CMGC family protein kinase 0.0109 0.0094 0.0178
Echinococcus multilocularis cyclin dependent kinase 1 0.0849 0.177 0.177
Brugia malayi hypothetical protein 0.2145 0.4707 0.6394
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1963 0.4295 0.8135
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.0094 0.0094
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0402 0.0757 0.1433
Entamoeba histolytica cell division protein kinase 2, putative 0.0849 0.177 0.4122
Schistosoma mansoni serine/threonine protein kinase 0.2398 0.528 0.528
Schistosoma mansoni serine/threonine protein kinase 0.0849 0.177 0.177
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0109 0.0094 0.0178
Giardia lamblia Kinase, CMGC MAPK 0.0109 0.0094 0.0178
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0849 0.177 0.3353
Echinococcus multilocularis cyclin dependent kinase 5 0.0849 0.177 0.177
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.119 0.2543 0.4816
Echinococcus multilocularis mitogen activated protein kinase 3 0.0109 0.0094 0.0094
Giardia lamblia Kinase, CMGC GSK 0.0402 0.0757 0.1433
Trichomonas vaginalis CMGC family protein kinase 0.0849 0.177 0.3353
Echinococcus granulosus hypothetical protein 0.2338 0.5143 0.5143
Trichomonas vaginalis CMGC family protein kinase 0.2398 0.528 1
Trypanosoma cruzi cdc2-related kinase 3 0.0849 0.177 0.3353
Brugia malayi intracellular kinase 0.0402 0.0757 0.1028
Brugia malayi Protein kinase domain containing protein 0.3317 0.7362 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0139 0.0161 0.0161
Echinococcus granulosus cyclin dependent kinase 9 0.0112 0.0099 0.0099
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.119 0.2543 0.4816
Echinococcus granulosus mitogen activated protein kinase 0.0109 0.0094 0.0094
Trichomonas vaginalis CMGC family protein kinase 0.0109 0.0094 0.0178
Plasmodium vivax protein kinase Crk2 0.0849 0.177 0.3353
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.3317 0.7362 1
Schistosoma mansoni cyclin B 0.0077 0.002 0.002
Loa Loa (eye worm) cyclin C 0.0077 0.0021 0.0021
Echinococcus multilocularis cyclin B 0.0077 0.002 0.002
Entamoeba histolytica protein kinase, putative 0.119 0.2543 0.5921
Echinococcus granulosus protein kinase shaggy 0.0402 0.0757 0.0757
Giardia lamblia G2/mitotic-specific cyclin B 0.0077 0.002 0.0038
Trichomonas vaginalis cyclin B, putative 0.0077 0.002 0.0038
Plasmodium vivax serine/threonine kinase-1, putative 0.2398 0.528 1
Entamoeba histolytica hypothetical protein 0.1963 0.4295 1
Echinococcus granulosus cyclin dependent kinase 0.0849 0.177 0.177
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.1963 0.4295 0.4295
Echinococcus granulosus dual specificity 0.119 0.2543 0.2543
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0849 0.177 0.177
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.4481 1 1
Loa Loa (eye worm) hypothetical protein 0.4481 1 1
Echinococcus granulosus cyclin B 0.0077 0.002 0.002
Echinococcus multilocularis cyclin 0.0077 0.0021 0.0021
Echinococcus granulosus cyclin 0.0077 0.0021 0.0021
Leishmania major protein kinase, putative 0.2398 0.528 1
Echinococcus granulosus dual specificity 0.119 0.2543 0.2543
Loa Loa (eye worm) hypothetical protein 0.0789 0.1634 0.1634
Echinococcus multilocularis cyclin dependent kinase 7 0.0135 0.0151 0.0151
Echinococcus granulosus dual specificity protein kinase clk2 0.2398 0.528 0.528
Loa Loa (eye worm) hypothetical protein 0.2145 0.4707 0.4707
Schistosoma mansoni serine/threonine protein kinase 0.1963 0.4295 0.4295
Echinococcus granulosus dual specificity 0.119 0.2543 0.2543
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.0082 0.0082
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.1963 0.4295 0.8135
Brugia malayi Protein kinase domain containing protein 0.1963 0.4295 0.5834
Plasmodium falciparum protein kinase 5 0.0849 0.177 0.3353
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.2398 0.528 1
Entamoeba histolytica protein kinase, putative 0.1963 0.4295 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0109 0.0094 0.0094
Trypanosoma brucei mitotic cyclin 6 0.0077 0.002 0.0038
Entamoeba histolytica protein kinase domain containing protein 0.119 0.2543 0.5921
Echinococcus multilocularis dual specificity 0.1963 0.4295 0.4295
Trichomonas vaginalis cyclin A, putative 0.0077 0.002 0.0038
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.1963 0.4295 0.8135
Schistosoma mansoni serine/threonine protein kinase 0.0849 0.177 0.177
Schistosoma mansoni serine/threonine protein kinase 0.3317 0.7362 0.7362
Echinococcus granulosus cyclin dependent kinase 5 0.0849 0.177 0.177
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0109 0.0094 0.0178
Schistosoma mansoni serine/threonine protein kinase 0.0135 0.0151 0.0151
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.2398 0.528 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.2398 0.528 1
Giardia lamblia Kinase, CMGC CLK 0.2398 0.528 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0077 0.002 0.0027
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0109 0.0094 0.0178
Trichomonas vaginalis cyclin B, putative 0.0077 0.002 0.0038
Trypanosoma brucei cdc2-related kinase 3 0.0849 0.177 0.3353
Brugia malayi Protein kinase domain containing protein 0.2398 0.528 0.7171
Plasmodium falciparum protein serine/threonine kinase-1 0.2398 0.528 1
Giardia lamblia Kinase, CMGC CDK 0.0849 0.177 0.3353
Echinococcus granulosus mitogen activated protein kinase 3 0.0109 0.0094 0.0094
Brugia malayi Serine/threonine-protein kinase Pim-3 0.3317 0.7362 1
Loa Loa (eye worm) hypothetical protein 0.1903 0.4158 0.4158
Brugia malayi Protein kinase domain containing protein 0.0849 0.177 0.2405
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.3317 0.7362 0.7362
Trichomonas vaginalis cyclin B, putative 0.0077 0.002 0.0038
Loa Loa (eye worm) hypothetical protein 0.2145 0.4707 0.4707
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Echinococcus multilocularis dual specificity 0.119 0.2543 0.2543
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.3317 0.7362 0.7362
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0849 0.177 0.177
Onchocerca volvulus 0.0402 0.0757 0.1003
Schistosoma mansoni serine/threonine protein kinase 0.119 0.2543 0.2543
Trichomonas vaginalis CMGC family protein kinase 0.0109 0.0094 0.0178
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.119 0.2543 0.2543
Echinococcus multilocularis cyclin dependent kinase 9 0.0104 0.0082 0.0082
Trypanosoma cruzi cyclin, putative 0.0077 0.002 0.0038
Schistosoma mansoni serine/threonine protein kinase 0.0135 0.0151 0.0151
Echinococcus multilocularis protein kinase shaggy 0.0402 0.0757 0.0757
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0109 0.0094 0.0178
Leishmania major cyclin 0.0077 0.002 0.0038
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Loa Loa (eye worm) CMGC/CLK protein kinase 0.2398 0.528 0.528
Loa Loa (eye worm) CAMK/PIM protein kinase 0.3317 0.7362 0.7362
Trichomonas vaginalis cyclin B, putative 0.0077 0.002 0.0038
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0849 0.177 0.3353
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0104 0.0082 0.0082
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0402 0.0757 0.0757
Brugia malayi cell division control protein 2 homolog 0.0849 0.177 0.2405
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.4481 1 1
Trichomonas vaginalis cyclins, putative 0.0077 0.002 0.0038
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1963 0.4295 0.8135
Brugia malayi cyclin-dependent kinase 7 homolog 0.0142 0.0169 0.0229
Schistosoma mansoni g1/s-specific cyclin C 0.0077 0.0021 0.0021
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0849 0.177 0.177
Echinococcus multilocularis 0.2338 0.5143 0.5143
Giardia lamblia Kinase, CMGC GSK 0.0402 0.0757 0.1433
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0402 0.0757 0.1433
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Entamoeba histolytica protein kinase, putative 0.1963 0.4295 1
Brugia malayi Cyclin C 0.0077 0.0021 0.0029
Brugia malayi MAP kinase sur-1 0.0109 0.0094 0.0128
Trypanosoma cruzi cdc2-related kinase 1 0.0849 0.177 0.3353
Loa Loa (eye worm) hypothetical protein 0.0077 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.2338 0.5143 0.5143
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.2398 0.528 1
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0135 0.0151 0.0151
Trichomonas vaginalis cyclins, putative 0.0077 0.002 0.0038
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0077 0.002 0.0038
Trichomonas vaginalis cyclins, putative 0.0077 0.002 0.0038
Loa Loa (eye worm) hypothetical protein 0.0077 0.002 0.002
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Trypanosoma cruzi cdc2-related kinase 3 0.0849 0.177 0.3353
Trypanosoma brucei cdc2-related kinase 1 0.0849 0.177 0.3353
Entamoeba histolytica cell division protein kinase 2, putative 0.0857 0.1788 0.4162
Leishmania major protein kinase, putative 0.2398 0.528 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0077 0.002 0.0027
Echinococcus multilocularis cyclin dependent kinase 9 0.0112 0.0099 0.0099
Echinococcus multilocularis mitogen activated protein kinase 0.0109 0.0094 0.0094
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0402 0.0757 0.0757
Schistosoma mansoni kinase 0.0104 0.0082 0.0082
Entamoeba histolytica protein kinase domain containing protein 0.0402 0.0757 0.1762
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0849 0.177 0.177
Schistosoma mansoni serine/threonine protein kinase 0.2398 0.528 0.528
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.2398 0.528 1
Entamoeba histolytica protein kinase domain containing protein 0.1963 0.4295 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 22.7 % Inhibition of [3H]-Naltrindole binding to rat whole brain Opioid receptor delta at 1-10 uM ChEMBL. 15857121
Ki (binding) = 14.1 nM Inhibition of [3H]-DAMGO binding to rat whole brain Opioid receptor mu ChEMBL. 15857121

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

No literature references available for this target.

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