Detailed information for compound 221946

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.991 | Formula: C23H28ClNO3S
  • H donors: 0 H acceptors: 3 LogP: 4.34 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)C=CC12CCN(CC1)S(=O)(=O)C[C@]12CCC(C2(C)C)CC1=O
  • InChi: 1S/C23H28ClNO3S/c1-21(2)17-6-8-23(21,20(26)14-17)15-29(27,28)25-11-9-22(10-12-25)7-5-16-13-18(24)3-4-19(16)22/h3-5,7,13,17H,6,8-12,14-15H2,1-2H3/t17?,23-/m1/s1
  • InChiKey: ZYOXZMGBJXJXRX-IRCUZVAFSA-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
Rattus norvegicus Vasopressin receptor Starlite/ChEMBL References
Rattus norvegicus Oxytocin 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 biogenic amine (5HT) receptor Vasopressin receptor   425 aa 355 aa 26.2 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Onchocerca volvulus Vasopressin receptor   425 aa 392 aa 21.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Loa Loa (eye worm) hypothetical protein Vasopressin receptor   425 aa 370 aa 24.3 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Oxytocin receptor   388 aa 327 aa 19.3 %
Echinococcus multilocularis orexin receptor type 2 Oxytocin receptor   388 aa 332 aa 23.2 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0109 0.096 0.0854
Loa Loa (eye worm) hypothetical protein 0.0109 0.096 0.096
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0109 0.096 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0791 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0682 0.8557 0.8548
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0109 0.096 0.0898
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0791 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0109 0.096 0.096
Trichomonas vaginalis fk506-binding protein, putative 0.0109 0.096 0.096
Schistosoma mansoni immunophilin 0.0791 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0109 0.096 0.0898
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0109 0.096 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0109 0.096 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0109 0.096 0.0898
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0791 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0791 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.096 0.096
Loa Loa (eye worm) hypothetical protein 0.0089 0.0701 0.0701
Echinococcus granulosus FK506 binding protein 2 0.0109 0.096 0.0898
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0109 0.096 0.089
Schistosoma mansoni immunophilin 0.0682 0.8557 0.8541
Loa Loa (eye worm) FKBP5 protein 0.0791 1 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0701 0.0701
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0109 0.096 0.096
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0089 0.0701 0.0701
Loa Loa (eye worm) hypothetical protein 0.0089 0.0701 0.0701
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0791 1 1
Echinococcus multilocularis 0.0109 0.096 0.0898
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0791 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0109 0.096 0.089
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0791 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0791 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0791 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0109 0.096 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0682 0.8557 0.8557
Echinococcus multilocularis sodium channel protein 0.0042 0.0077 0.0009
Leishmania major fk506-binding protein 1-like protein 0.0791 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0109 0.096 0.096
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0042 0.0077 0.0009
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0791 1 1
Onchocerca volvulus 0.0109 0.096 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0791 1 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0109 0.096 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0791 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0791 1 1
Schistosoma mansoni fk506 binding protein 0.0109 0.096 0.0854
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0791 1 1
Echinococcus granulosus sodium channel protein 0.0042 0.0077 0.0009
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0109 0.096 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0791 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0791 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0109 0.096 0.0898
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0109 0.096 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0791 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0791 1 1
Echinococcus multilocularis fk506 binding protein 0.0791 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0791 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0682 0.8557 0.8548
Trichomonas vaginalis immunophilin, putative 0.0791 1 1
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0109 0.096 0.0898
Trichomonas vaginalis fk506 binding protein, putative 0.0109 0.096 0.096
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0791 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0791 1 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0109 0.096 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0109 0.096 0.096
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0791 1 1
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0109 0.096 0.089
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0109 0.096 0.096
Onchocerca volvulus 0.0109 0.096 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0791 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0791 1 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0109 0.096 0.5
Schistosoma mansoni immunophilin 0.0791 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.6 uM Half-maximal inhibition of binding of [3H]-Oxytocin to OT receptor in rat uterine tissue ChEMBL. 1331449
IC50 (binding) = 7.6 uM Half-maximal inhibition of binding of [3H]-Oxytocin to OT receptor in rat uterine tissue ChEMBL. 1331449
IC50 (binding) > 10 uM Half-maximal inhibition of binding of [3H]-vasopressin to vaspressin receptor 1 in rat liver ChEMBL. 1331449
IC50 (binding) > 10 uM Half-maximal inhibition of binding of [3H]- vasopressin to the vasopressin receptor 2 in rat kidney ChEMBL. 1331449
IC50 (binding) > 10 uM Half-maximal inhibition of binding of [3H]-vasopressin to vaspressin receptor 1 in rat liver ChEMBL. 1331449
IC50 (binding) > 10 uM Half-maximal inhibition of binding of [3H]- vasopressin to the vasopressin receptor 2 in rat kidney ChEMBL. 1331449

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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