Detailed information for compound 931845

Basic information

Technical information
  • TDR Targets ID: 931845
  • Name: (4R)-2-[(1R)-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-VKQCNIHFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4R)-2-[(1R)-1-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-2-phenyl-ethyl]thiazolidine-4-carboxamide
  • (4R)-2-[(1R)-1-[[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-2-phenylethyl]-4-thiazolidinecarboxamide
  • (4R)-2-[(1R)-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
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Onchocerca volvulus Mu opioid receptor   398 aa 356 aa 23.9 %
Echinococcus granulosus allatostatin A receptor Mu opioid receptor   398 aa 346 aa 29.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Onchocerca volvulus Mu opioid receptor   398 aa 333 aa 26.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 371 aa 27.0 %
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 granulosus thyrotropin releasing hormone receptor Mu opioid receptor   398 aa 370 aa 27.3 %
Echinococcus multilocularis allatostatin A receptor Mu opioid receptor   398 aa 341 aa 29.3 %
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
Trichomonas vaginalis cyclin B, putative 0.0077 0.002 0.0038
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.3317 0.7362 0.7362
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 mitogen activated protein kinase 3 0.0109 0.0094 0.0094
Giardia lamblia Kinase, CMGC CDK 0.0849 0.177 0.3353
Plasmodium falciparum protein serine/threonine kinase-1 0.2398 0.528 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.3317 0.7362 1
Trypanosoma cruzi cyclin, putative 0.0077 0.002 0.0038
Echinococcus multilocularis cyclin dependent kinase 9 0.0104 0.0082 0.0082
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.119 0.2543 0.2543
Trichomonas vaginalis CMGC family protein kinase 0.0109 0.0094 0.0178
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Leishmania major cyclin 0.0077 0.002 0.0038
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0109 0.0094 0.0178
Echinococcus multilocularis protein kinase shaggy 0.0402 0.0757 0.0757
Schistosoma mansoni serine/threonine protein kinase 0.0135 0.0151 0.0151
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Loa Loa (eye worm) hypothetical protein 0.2145 0.4707 0.4707
Schistosoma mansoni serine/threonine protein kinase 0.119 0.2543 0.2543
Onchocerca volvulus 0.0402 0.0757 0.1003
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0849 0.177 0.177
Echinococcus multilocularis dual specificity 0.119 0.2543 0.2543
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.3317 0.7362 0.7362
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.1963 0.4295 0.8135
Trichomonas vaginalis cyclin A, putative 0.0077 0.002 0.0038
Echinococcus multilocularis dual specificity 0.1963 0.4295 0.4295
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0109 0.0094 0.0178
Echinococcus granulosus cyclin dependent kinase 5 0.0849 0.177 0.177
Schistosoma mansoni serine/threonine protein kinase 0.3317 0.7362 0.7362
Schistosoma mansoni serine/threonine protein kinase 0.0849 0.177 0.177
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.2398 0.528 1
Plasmodium falciparum protein kinase 5 0.0849 0.177 0.3353
Brugia malayi Protein kinase domain containing protein 0.1963 0.4295 0.5834
Entamoeba histolytica protein kinase domain containing protein 0.119 0.2543 0.5921
Trypanosoma brucei mitotic cyclin 6 0.0077 0.002 0.0038
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0109 0.0094 0.0094
Entamoeba histolytica protein kinase, putative 0.1963 0.4295 1
Brugia malayi Protein kinase domain containing protein 0.2398 0.528 0.7171
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Brugia malayi Cyclin, N-terminal domain containing protein 0.0077 0.002 0.0027
Giardia lamblia Kinase, CMGC CLK 0.2398 0.528 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.2398 0.528 1
Schistosoma mansoni serine/threonine protein kinase 0.0135 0.0151 0.0151
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.2398 0.528 1
Trypanosoma brucei cdc2-related kinase 3 0.0849 0.177 0.3353
Trichomonas vaginalis cyclin B, putative 0.0077 0.002 0.0038
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0109 0.0094 0.0178
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
Loa Loa (eye worm) hypothetical protein 0.2338 0.5143 0.5143
Loa Loa (eye worm) hypothetical protein 0.0077 0.002 0.002
Trypanosoma cruzi cdc2-related kinase 1 0.0849 0.177 0.3353
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
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0402 0.0757 0.0757
Echinococcus multilocularis cyclin dependent kinase 9 0.0112 0.0099 0.0099
Brugia malayi Cyclin, N-terminal domain containing protein 0.0077 0.002 0.0027
Echinococcus multilocularis mitogen activated protein kinase 0.0109 0.0094 0.0094
Leishmania major protein kinase, putative 0.2398 0.528 1
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.2398 0.528 1
Entamoeba histolytica protein kinase domain containing protein 0.1963 0.4295 1
Schistosoma mansoni serine/threonine protein kinase 0.2398 0.528 0.528
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0849 0.177 0.177
Entamoeba histolytica protein kinase domain containing protein 0.0402 0.0757 0.1762
Schistosoma mansoni kinase 0.0104 0.0082 0.0082
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Loa Loa (eye worm) hypothetical protein 0.0077 0.002 0.002
Trichomonas vaginalis cyclins, putative 0.0077 0.002 0.0038
Entamoeba histolytica cell division protein kinase 2, putative 0.0857 0.1788 0.4162
Trypanosoma brucei cdc2-related kinase 1 0.0849 0.177 0.3353
Trypanosoma cruzi cdc2-related kinase 3 0.0849 0.177 0.3353
Trichomonas vaginalis cyclins, putative 0.0077 0.002 0.0038
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) CAMK/PIM protein kinase 0.3317 0.7362 0.7362
Loa Loa (eye worm) CMGC/CLK protein kinase 0.2398 0.528 0.528
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.4481 1 1
Brugia malayi cell division control protein 2 homolog 0.0849 0.177 0.2405
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0402 0.0757 0.0757
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0104 0.0082 0.0082
Entamoeba histolytica protein kinase, putative 0.1963 0.4295 1
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0402 0.0757 0.1433
Brugia malayi MAP kinase sur-1 0.0109 0.0094 0.0128
Brugia malayi Cyclin C 0.0077 0.0021 0.0029
Schistosoma mansoni g1/s-specific cyclin C 0.0077 0.0021 0.0021
Brugia malayi cyclin-dependent kinase 7 homolog 0.0142 0.0169 0.0229
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1963 0.4295 0.8135
Giardia lamblia Kinase, CMGC GSK 0.0402 0.0757 0.1433
Echinococcus multilocularis 0.2338 0.5143 0.5143
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0849 0.177 0.177
Echinococcus multilocularis dual specificity 0.119 0.2543 0.2543
Trichomonas vaginalis CMGC family protein kinase 0.0402 0.0757 0.1433
Echinococcus multilocularis dual specificity protein kinase clk2 0.2398 0.528 0.528
Loa Loa (eye worm) hypothetical protein 0.1903 0.4158 0.4158
Echinococcus granulosus cyclin dependent kinase 9 0.0104 0.0082 0.0082
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 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 0.0109 0.0094 0.0178
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.2398 0.528 1
Trichomonas vaginalis CMGC family protein kinase 0.0849 0.177 0.3353
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0109 0.0094 0.0178
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0402 0.0757 0.0757
Trichomonas vaginalis CMGC family protein kinase 0.119 0.2543 0.4816
Echinococcus multilocularis cyclin dependent kinase 1 0.0849 0.177 0.177
Brugia malayi hypothetical protein 0.2145 0.4707 0.6394
Trichomonas vaginalis CMGC family protein kinase 0.0109 0.0094 0.0178
Echinococcus multilocularis dual specificity 0.119 0.2543 0.2543
Echinococcus granulosus cyclin dependent kinase 1 0.0849 0.177 0.177
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0402 0.0757 0.1433
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.0094 0.0094
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.1963 0.4295 0.8135
Entamoeba histolytica protein kinase domain containing protein 0.0402 0.0757 0.1762
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.119 0.2543 0.4723
Entamoeba histolytica cyclin, putative 0.0077 0.002 0.0046
Trypanosoma cruzi CYC2-like cyclin, putative 0.0077 0.002 0.0038
Giardia lamblia Kinase, CMGC CDK 0.0849 0.177 0.3353
Trichomonas vaginalis CMGC family protein kinase 0.0849 0.177 0.3353
Trichomonas vaginalis CMGC family protein kinase 0.0402 0.0757 0.1433
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.119 0.2543 0.3454
Entamoeba histolytica protein kinase domain containing protein 0.0104 0.0082 0.019
Trypanosoma brucei protein kinase, putative 0.0117 0.0111 0.0211
Brugia malayi Cyclin, N-terminal domain containing protein 0.0139 0.0161 0.0219
Brugia malayi cyclin-dependent kinase 9 0.0104 0.0082 0.0111
Echinococcus multilocularis cyclin dependent kinase 1 0.0849 0.177 0.177
Plasmodium vivax glycogen synthase kinase 3, putative 0.0402 0.0757 0.1433
Echinococcus granulosus cyclin dependent kinase 7 0.0135 0.0151 0.0151
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.119 0.2543 0.4816
Echinococcus multilocularis cyclin dependent kinase 0.0849 0.177 0.177
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0077 0.0021 0.0021
Trypanosoma brucei protein kinase, putative 0.0402 0.0757 0.1433
Trichomonas vaginalis cyclins, putative 0.0077 0.002 0.0038
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.2398 0.528 1
Entamoeba histolytica protein kinase, putative 0.0402 0.0757 0.1762
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0109 0.0094 0.0178
Trypanosoma cruzi cdc2-related kinase 1 0.0849 0.177 0.3353
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0077 0.0021 0.0021
Echinococcus granulosus dual specificity 0.1963 0.4295 0.4295
Trypanosoma cruzi cyclin 6, putative 0.0077 0.002 0.0038
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0402 0.0757 0.0757
Plasmodium falciparum glycogen synthase kinase 3 0.0402 0.0757 0.1433
Trypanosoma cruzi cyclin, putative 0.0077 0.002 0.0038
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0402 0.0757 0.0757
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0402 0.0757 0.1278
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0849 0.177 0.3233
Giardia lamblia Kinase, CMGC DYRK 0.119 0.2543 0.4816
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.4481 1 1
Loa Loa (eye worm) hypothetical protein 0.4481 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0849 0.177 0.177
Echinococcus granulosus dual specificity 0.119 0.2543 0.2543
Echinococcus granulosus cyclin B 0.0077 0.002 0.002
Giardia lamblia G2/mitotic-specific cyclin B 0.0077 0.002 0.0038
Echinococcus granulosus protein kinase shaggy 0.0402 0.0757 0.0757
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.1963 0.4295 0.4295
Echinococcus granulosus cyclin dependent kinase 0.0849 0.177 0.177
Entamoeba histolytica hypothetical protein 0.1963 0.4295 1
Plasmodium vivax serine/threonine kinase-1, putative 0.2398 0.528 1
Trichomonas vaginalis cyclin B, putative 0.0077 0.002 0.0038
Echinococcus granulosus dual specificity 0.119 0.2543 0.2543
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.0082 0.0082
Schistosoma mansoni serine/threonine protein kinase 0.1963 0.4295 0.4295
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
Echinococcus multilocularis cyclin dependent kinase 7 0.0135 0.0151 0.0151
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.1963 0.4295 0.8135
Leishmania major protein kinase, putative 0.2398 0.528 1
Echinococcus granulosus cyclin 0.0077 0.0021 0.0021
Echinococcus multilocularis cyclin 0.0077 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0789 0.1634 0.1634
Echinococcus granulosus dual specificity 0.119 0.2543 0.2543
Echinococcus multilocularis cyclin dependent kinase 5 0.0849 0.177 0.177
Trichomonas vaginalis CMGC family protein kinase 0.0849 0.177 0.3353
Echinococcus granulosus hypothetical protein 0.2338 0.5143 0.5143
Giardia lamblia Kinase, CMGC GSK 0.0402 0.0757 0.1433
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 MAPK 0.0109 0.0094 0.0178
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0109 0.0094 0.0178
Schistosoma mansoni serine/threonine protein kinase 0.0849 0.177 0.177
Schistosoma mansoni serine/threonine protein kinase 0.2398 0.528 0.528
Entamoeba histolytica cell division protein kinase 2, putative 0.0849 0.177 0.4122
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0849 0.177 0.3353
Trichomonas vaginalis CMGC family protein kinase 0.0109 0.0094 0.0178
Echinococcus granulosus mitogen activated protein kinase 0.0109 0.0094 0.0094
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.119 0.2543 0.4816
Entamoeba histolytica protein kinase, putative 0.119 0.2543 0.5921
Schistosoma mansoni cyclin B 0.0077 0.002 0.002
Echinococcus multilocularis cyclin B 0.0077 0.002 0.002
Loa Loa (eye worm) cyclin C 0.0077 0.0021 0.0021
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.3317 0.7362 1
Plasmodium vivax protein kinase Crk2 0.0849 0.177 0.3353
Brugia malayi intracellular kinase 0.0402 0.0757 0.1028
Trypanosoma cruzi cdc2-related kinase 3 0.0849 0.177 0.3353
Trichomonas vaginalis CMGC family protein kinase 0.2398 0.528 1
Echinococcus granulosus cyclin dependent kinase 9 0.0112 0.0099 0.0099
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

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 42.2 % Inhibition of [3H]-Naltrindole binding to rat whole brain Opioid receptor delta at 1-10 uM ChEMBL. 15857121
Ki (binding) = 290 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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