Detailed information for compound 930494

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 638.882 | Formula: C31H50N4O6S2
  • H donors: 2 H acceptors: 5 LogP: 2.99 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H](NC1CCOCC1)CCS(=O)(=O)C)N[C@H]1CC2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C
  • InChi: 1S/C31H50N4O6S2/c1-23-7-5-6-8-27(23)34-14-16-35(17-15-34)43(39,40)22-31-13-9-24(30(31,2)3)21-28(31)33-29(36)26(12-20-42(4,37)38)32-25-10-18-41-19-11-25/h5-8,24-26,28,32H,9-22H2,1-4H3,(H,33,36)/t24?,26-,28-,31+/m0/s1
  • InChiKey: RCRXYLXZXVEDIM-UZOCLWNNSA-N  


Substructure search Similarity search

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 V2 receptor Starlite/ChEMBL References
Rattus norvegicus Vasopressin V1a 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 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 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 347 aa 21.9 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 331 aa 21.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 314 aa 21.3 %
Echinococcus multilocularis allatostatin A receptor Oxytocin receptor   388 aa 311 aa 21.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Oxytocin receptor   388 aa 349 aa 22.9 %
Echinococcus multilocularis neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Vasopressin V1a receptor   424 aa 400 aa 21.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Oxytocin receptor   388 aa 323 aa 21.7 %
Loa Loa (eye worm) hypothetical protein Vasopressin V1a receptor   424 aa 382 aa 22.8 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Vasopressin V2 receptor   371 aa 382 aa 22.5 %
Echinococcus granulosus allatostatin A receptor Oxytocin receptor   388 aa 313 aa 23.6 %
Echinococcus multilocularis rhodopsin orphan GPCR Vasopressin V1a receptor   424 aa 370 aa 21.9 %
Echinococcus multilocularis neuropeptides capa receptor Vasopressin V1a receptor   424 aa 462 aa 19.5 %
Brugia malayi GnHR receptor homolog Vasopressin V2 receptor   371 aa 304 aa 22.4 %
Onchocerca volvulus Vasopressin V2 receptor   371 aa 315 aa 22.5 %
Echinococcus granulosus orexin receptor type 2 Oxytocin receptor   388 aa 338 aa 24.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Vasopressin V2 receptor   371 aa 357 aa 21.6 %
Echinococcus granulosus neuropeptide receptor Oxytocin receptor   388 aa 324 aa 21.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Vasopressin V2 receptor   371 aa 310 aa 20.3 %
Schistosoma mansoni adenoreceptor Vasopressin V2 receptor   371 aa 317 aa 26.2 %
Onchocerca volvulus Phospholipase d-related homolog Oxytocin receptor   388 aa 330 aa 20.0 %
Onchocerca volvulus Oxytocin receptor   388 aa 327 aa 23.9 %
Onchocerca volvulus Vasopressin V1a receptor   424 aa 378 aa 21.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Oxytocin receptor   388 aa 346 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0026 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0167 0.2265 0.6639
Schistosoma mansoni transcription factor btf3 0.0036 0.028 0.028
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0266 0.0266
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0026 0.0026
Entamoeba histolytica transcription factor BTF3, putative 0.0036 0.028 0.0753
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0129 0.0129
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0167 0.2265 1
Trypanosoma cruzi thymidine kinase, putative 0.0241 0.3399 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0266 0.0712
Loa Loa (eye worm) ICD-1 protein 0.0036 0.028 0.0813
Trichomonas vaginalis conserved hypothetical protein 0.0079 0.0936 0.2698
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0167 0.2265 0.716
Entamoeba histolytica hypothetical protein 0.0036 0.028 0.0753
Leishmania major thymidine kinase, putative 0.0241 0.3399 1
Echinococcus multilocularis microtubule associated protein 2 0.0675 1 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0266 0.0767
Brugia malayi beta-NAC-like protein 0.0036 0.028 0.0813
Brugia malayi beta-lactamase family protein 0.0035 0.0266 0.0772
Mycobacterium tuberculosis Conserved protein 0.0035 0.0266 0.0767
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0266 0.1072
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0167 0.2265 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0266 0.0266
Toxoplasma gondii NAC domain-containing protein 0.0036 0.028 0.1135
Schistosoma mansoni intermediate filament proteins 0.0054 0.0556 0.0556
Trichomonas vaginalis esterase, putative 0.0035 0.0266 0.0712
Mycobacterium tuberculosis Conserved protein 0.0035 0.0266 0.0767
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0266 0.0767
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.028 0.0753
Trypanosoma brucei transcription factor BTF3, putative 0.0036 0.028 0.0753
Mycobacterium ulcerans beta-lactamase 0.0035 0.0266 0.1072
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0556 0.1611
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0772
Schistosoma mansoni survival motor neuron protein 0.005 0.0489 0.0489
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0266 0.0772
Echinococcus multilocularis transcription factor btf3 0.0036 0.028 0.028
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0556 0.1611
Onchocerca volvulus 0.0035 0.0266 0.1175
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0266 0.0767
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.028 0.0753
Trichomonas vaginalis thymidine kinase, putative 0.0241 0.3399 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0296 0.0296
Entamoeba histolytica hypothetical protein 0.0037 0.0296 0.0801
Brugia malayi hypothetical protein 0.0079 0.0936 0.2714
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0772
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0167 0.2265 0.6639
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.1608 0.4662
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0266 0.0767
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0266 0.0712
Echinococcus granulosus lamin dm0 0.0054 0.0556 0.0556
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0026 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0296 0.0296
Toxoplasma gondii ABC1 family protein 0.0035 0.0266 0.1072
Schistosoma mansoni ap endonuclease 0.0019 0.0026 0.0026
Trypanosoma cruzi thymidine kinase, putative 0.0241 0.3399 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0167 0.2265 0.2265
Onchocerca volvulus 0.0035 0.0266 0.1175
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0173 0.05
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0266 0.0767
Onchocerca volvulus 0.0167 0.2265 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0114 0.0329
Schistosoma mansoni hypothetical protein 0.0053 0.0544 0.0544
Loa Loa (eye worm) hypothetical protein 0.0025 0.0114 0.0329
Leishmania major hypothetical protein, conserved 0.0035 0.0266 0.0712
Loa Loa (eye worm) hypothetical protein 0.0054 0.0556 0.1611
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0266 0.0712
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0079 0.0936 0.2698
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0266 0.1072
Echinococcus granulosus thymidylate synthase 0.0167 0.2265 0.2265
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0266 0.0712
Plasmodium falciparum basic transcription factor 3b, putative 0.0036 0.028 0.1135
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0266 0.0767
Onchocerca volvulus 0.0035 0.0266 0.1175
Echinococcus multilocularis lamin dm0 0.0054 0.0556 0.0556
Giardia lamblia Thymidine kinase 0.0241 0.3399 1
Echinococcus granulosus geminin 0.0175 0.2396 0.2396
Onchocerca volvulus 0.005 0.0489 0.2159
Echinococcus granulosus lamin 0.0054 0.0556 0.0556
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0266 0.0712
Entamoeba histolytica hypothetical protein 0.0037 0.0296 0.0801
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0296 0.0296
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0173 0.05
Loa Loa (eye worm) hypothetical protein 0.0053 0.0541 0.1568
Loa Loa (eye worm) hypothetical protein 0.0244 0.345 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0167 0.2265 0.6639
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0026 0.0026
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0026 0.0076
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0772
Echinococcus granulosus intermediate filament protein 0.0054 0.0556 0.0556
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.028 0.0753
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0266 0.0712
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0556 0.1611
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0266 0.0266
Schistosoma mansoni lamin 0.0054 0.0556 0.0556
Schistosoma mansoni hypothetical protein 0.0175 0.2396 0.2396
Brugia malayi MH2 domain containing protein 0.0123 0.1608 0.4662
Brugia malayi hypothetical protein 0.0244 0.345 1
Mycobacterium ulcerans thymidylate synthase 0.0167 0.2265 1
Entamoeba histolytica hypothetical protein 0.0037 0.0296 0.0801
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.1608 0.4662
Brugia malayi thymidylate synthase 0.0167 0.2265 0.6567
Loa Loa (eye worm) hypothetical protein 0.0026 0.0129 0.0373
Schistosoma mansoni microtubule-associated protein tau 0.0675 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0026 0.0076
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0266 0.0712
Brugia malayi intermediate filament protein 0.0054 0.0556 0.1611
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0266 0.0712
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.345 0.345
Plasmodium vivax basic transcription factor 3b, putative 0.0036 0.028 0.1135
Schistosoma mansoni hypothetical protein 0.0037 0.0296 0.0296
Echinococcus multilocularis musashi 0.0054 0.0556 0.0556
Brugia malayi beta-lactamase family protein 0.0035 0.0266 0.0772
Schistosoma mansoni ap endonuclease 0.0019 0.0026 0.0026
Entamoeba histolytica thymidine kinase, putative 0.0241 0.3399 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0266 0.0767
Echinococcus multilocularis thymidylate synthase 0.0167 0.2265 0.2265
Schistosoma mansoni hypothetical protein 0.005 0.0489 0.0489
Mycobacterium ulcerans hypothetical protein 0.0035 0.0266 0.1072
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0772
Onchocerca volvulus 0.0054 0.0556 0.2454
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0489 0.1418
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0266 0.1072
Echinococcus multilocularis lamin 0.0054 0.0556 0.0556
Loa Loa (eye worm) beta-lactamase 0.0035 0.0266 0.0772
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0167 0.2265 1
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.345 0.345
Loa Loa (eye worm) thymidylate synthase 0.0167 0.2265 0.6567
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0772
Trichomonas vaginalis thymidine kinase, putative 0.0241 0.3399 1
Schistosoma mansoni hypothetical protein 0.0175 0.2396 0.2396
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0266 0.0772
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0772
Brugia malayi beta-lactamase 0.0035 0.0266 0.0772
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0225 0.3154 1
Schistosoma mansoni lamin 0.0054 0.0556 0.0556
Echinococcus granulosus transcription factor btf3 0.0036 0.028 0.028
Mycobacterium tuberculosis Hypothetical protein 0.0079 0.0936 0.291
Onchocerca volvulus 0.0054 0.0556 0.2454
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.028 0.0753
Mycobacterium tuberculosis Conserved protein 0.0035 0.0266 0.0767
Leishmania major basic transcription factor 3a, putative 0.0036 0.028 0.0753
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0129 0.0129
Mycobacterium ulcerans lipase LipD 0.0035 0.0266 0.1072
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0167 0.2265 1
Echinococcus multilocularis geminin 0.0175 0.2396 0.2396
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.028 0.0753
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0266 0.0266
Trypanosoma brucei thymidine kinase 0.0241 0.3399 1
Brugia malayi hypothetical protein 0.0037 0.0296 0.0859
Trichomonas vaginalis thymidine kinase, putative 0.0241 0.3399 1
Entamoeba histolytica hypothetical protein 0.0037 0.0296 0.0801

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.4 nM Displacement of [3H]-OT from binding to oxytocin receptor of rat uterus ChEMBL. 8126695
IC50 (binding) = 270 nM Displacement of [3H]-AVP from binding to Vasopressin receptor V2 of rat kidney ChEMBL. 8126695
IC50 (binding) = 680 nM Displacement of [3H]-AVP from binding to arginine vasopressin 1a (V1a) column of rat liver ChEMBL. 8126695

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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