Detailed information for compound 1881721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 631.045 | Formula: C26H29ClF2N4O8S
  • H donors: 5 H acceptors: 9 LogP: -1.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(C(C(=O)O)O)C(=O)O.OCc1cccnc1n1nc(c(c1)CN1CCC2(CC1)OCC(c1c2sc(c1)Cl)(F)F)C
  • InChi: 1S/C22H23ClF2N4O2S.C4H6O6/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
  • InChiKey: CQKWYQOOVWQULQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opiate receptor-like 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis growth hormone secretagogue receptor type 1 opiate receptor-like 1 370 aa 349 aa 22.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis fk506-binding protein, putative 0.0055 0.0176 0.0295
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0055 0.0176 0.0295
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0055 0.0176 0.0295
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0398 0.5968 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0398 0.5968 0.5968
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0398 0.5968 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0055 0.0176 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0055 0.0176 0.0295
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0055 0.0176 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0636 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0398 0.5968 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0398 0.5968 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0055 0.0176 0.0295
Schistosoma mansoni hypothetical protein 0.0055 0.0176 0.0295
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0398 0.5968 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0398 0.5968 1
Echinococcus multilocularis 0.0055 0.0176 0.0176
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0055 0.0176 1
Trichomonas vaginalis immunophilin, putative 0.0398 0.5968 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0398 0.5968 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0398 0.5968 1
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0055 0.0176 0.0295
Loa Loa (eye worm) FKBP5 protein 0.0398 0.5968 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0398 0.5968 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0055 0.0176 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0055 0.0176 0.0295
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0398 0.5968 0.5968
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0343 0.5044 0.5044
Leishmania major fk506-binding protein 1-like protein 0.0398 0.5968 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0398 0.5968 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0398 0.5968 1
Onchocerca volvulus 0.0055 0.0176 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0398 0.5968 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0055 0.0176 0.0295
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0055 0.0176 0.0295
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type (slyD) 0.0055 0.0176 0.0295
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0055 0.0176 0.0295
Schistosoma mansoni immunophilin 0.0343 0.5044 0.8451
Echinococcus granulosus FK506 binding protein 2 0.0055 0.0176 0.0176
Trichomonas vaginalis fk506-binding protein, putative 0.0398 0.5968 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0343 0.5044 0.5044
Loa Loa (eye worm) hypothetical protein 0.0055 0.0176 0.0295
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0398 0.5968 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0055 0.0176 1
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0055 0.0176 0.0176
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0176 0.0295
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0398 0.5968 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0398 0.5968 1
Schistosoma mansoni fk506 binding protein 0.0055 0.0176 0.0295
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0398 0.5968 0.5968
Schistosoma mansoni immunophilin 0.0398 0.5968 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0398 0.5968 1
Echinococcus multilocularis fk506 binding protein 0.0398 0.5968 0.5968
Trichomonas vaginalis fk506-binding protein, putative 0.0055 0.0176 0.0295
Loa Loa (eye worm) hypothetical protein 0.0343 0.5044 0.8451
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0055 0.0176 1
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0176 0.0295
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0398 0.5968 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0398 0.5968 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0398 0.5968 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0055 0.0176 0.0295
Schistosoma mansoni immunophilin 0.0398 0.5968 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0055 0.0176 0.5
Onchocerca volvulus 0.0055 0.0176 0.5
Trichomonas vaginalis fk506 binding protein, putative 0.0055 0.0176 0.0295
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0055 0.0176 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0055 0.0176 0.0176
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0398 0.5968 1
Leishmania major peptidylprolyl isomerase-like protein 0.0398 0.5968 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0055 0.0176 1

Activities

Activity type Activity value Assay description Source Reference
Kb (functional) = 0.166 nM Antagonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of nociceptin-induced [35S]-GTPgammaS binding after 2 hrs ChEMBL. 24678969
Ki (binding) = 0.105 nM Displacement of [3H]-nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by scintillation counting ChEMBL. 24678969
Ki (binding) > 375 nM Displacement of [3H]-diprenorphine from human mu opioid receptor after 120 mins by cell based assay ChEMBL. 24678969
Ki (binding) > 375 nM Displacement of [3H]-diprenorphine from human kappa opioid receptor after 120 mins by cell based assay ChEMBL. 24678969
Ki (binding) > 375 nM Displacement of [3H]-diprenorphine from human delta opioid receptor after 120 mins by cell based assay ChEMBL. 24678969

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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