Detailed information for compound 77792

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.989 | Formula: C17H26ClN3O4S2
  • H donors: 1 H acceptors: 4 LogP: 1.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClCS(=O)(=O)NCCN(S(=O)(=O)C)[C@@H]1CCN2[C@@H](C1)c1ccccc1CC2
  • InChi: 1S/C17H26ClN3O4S2/c1-26(22,23)21(11-8-19-27(24,25)13-18)15-7-10-20-9-6-14-4-2-3-5-16(14)17(20)12-15/h2-5,15,17,19H,6-13H2,1H3/t15-,17+/m1/s1
  • InChiKey: OEBDSBUSCWGEEI-WBVHZDCISA-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 Adrenergic receptor alpha-2 Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor alpha-1 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:K04207 neuropeptide Y receptor Y5, putative Adrenergic receptor alpha-2   450 aa 378 aa 20.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Adrenergic receptor alpha-2   450 aa 433 aa 27.9 %
Echinococcus multilocularis serotonin receptor Adrenergic receptor alpha-2   450 aa 426 aa 31.9 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 467 aa 25.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Adrenergic receptor alpha-2   450 aa 473 aa 24.1 %
Echinococcus multilocularis neuropeptides capa receptor Adrenergic receptor alpha-2   450 aa 486 aa 20.6 %
Onchocerca volvulus Adrenergic receptor alpha-2   450 aa 420 aa 19.8 %
Loa Loa (eye worm) TYRA-2 protein Adrenergic receptor alpha-2   450 aa 488 aa 23.8 %
Echinococcus granulosus biogenic amine 5HT receptor Adrenergic receptor alpha-2   450 aa 423 aa 31.7 %
Echinococcus granulosus alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 476 aa 21.0 %
Echinococcus multilocularis alpha 1A adrenergic receptor Adrenergic receptor alpha-2   450 aa 478 aa 20.7 %
Echinococcus multilocularis fmrfamide receptor Adrenergic receptor alpha-2   450 aa 366 aa 19.9 %
Schistosoma mansoni amine GPCR Adrenergic receptor alpha-2   450 aa 439 aa 29.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0619 0.0497 0.3678
Trypanosoma brucei DNA topoisomerase III, putative 0.017 0.0051 0.0208
Trypanosoma cruzi DNA topoisomerase II, putative 0.1078 0.0954 0.5288
Chlamydia trachomatis DNA gyrase subunit A 0.0214 0.0095 0.0216
Plasmodium vivax DNA topoisomerase II, putative 0.1247 0.1122 0.5369
Mycobacterium ulcerans DNA gyrase subunit B 0.2209 0.2079 0.2038
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0175 1 1
Giardia lamblia DNA topoisomerase III 0.017 0.0051 0.0368
Plasmodium vivax DNA gyrase subunit A, putative 0.0619 0.0497 0.2343
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0996 0.0872 1
Schistosoma mansoni DNA topoisomerase II 0.1247 0.1122 1
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.017 0.0051 0.0453
Trichomonas vaginalis prokaryotic DNA topoisomerase, putative 0.017 0.0051 0.0453
Plasmodium vivax DNA topoisomerase 3, putative 0.017 0.0051 0.0179
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.2209 0.2079 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.1247 0.1122 0.843
Loa Loa (eye worm) hypothetical protein 0.0613 0.0491 0.4307
Entamoeba histolytica DNA topoisomerase III, putative 0.017 0.0051 0.0334
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.017 0.0051 0.0334
Mycobacterium ulcerans DNA gyrase subunit A 0.0619 0.0497 0.0449
Loa Loa (eye worm) hypothetical protein 0.0572 0.0451 0.394
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.1078 0.0954 0.5288
Trypanosoma cruzi DNA topoisomerase III, putative 0.017 0.0051 0.0208
Chlamydia trachomatis DNA gyrase subunit B 0.2209 0.2079 1
Brugia malayi Probable DNA topoisomerase II 0.1247 0.1122 1
Brugia malayi Pre-SET motif family protein 0.025 0.0131 0.1057
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.017 0.0051 0.0334
Brugia malayi DNA topoisomerase III 0.017 0.0051 0.0334
Plasmodium falciparum DNA gyrase subunit A 0.0619 0.0497 0.2393
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0619 0.0497 0.2203
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.2209 0.2079 0.1664
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0619 0.0497 0.2203
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.192 0.1791 1
Trypanosoma cruzi DNA topoisomerase III, putative 0.017 0.0051 0.0208
Brugia malayi DNA topoisomerase III beta-1 0.017 0.0051 0.0334
Leishmania major DNA topoisomerase 1A 0.017 0.0051 0.0208
Leishmania major DNA topoisomerase III, putative 0.017 0.0051 0.0208
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0215 0.0096 0.0046
Leishmania major DNA topoisomerase III, putative 0.017 0.0051 0.0208
Leishmania major mitochondrial DNA topoisomerase II 0.192 0.1791 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbB 1.0175 1 1
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbA 1.0175 1 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.017 0.0051 0.0208
Trypanosoma brucei DNA topoisomerase III, putative 0.017 0.0051 0.0208
Leishmania major DNA topoisomerase ii 0.1078 0.0954 0.5288
Toxoplasma gondii DNA topoisomerase family protein 0.017 0.0051 0.0282
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.1247 0.1122 1
Trypanosoma cruzi DNA topoisomerase IA, putative 0.017 0.0051 0.0208
Brugia malayi DNA topoisomerase II, alpha isozyme 0.1247 0.1122 1
Trypanosoma brucei DNA topoisomerase IA, putative 0.017 0.0051 0.0208
Trypanosoma cruzi DNA topoisomerase III, putative 0.017 0.0051 0.0208
Mycobacterium ulcerans integral membrane indolylacetylinositol arabinosyltransferase EmbC 1.0175 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.1247 0.1122 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.017 0.0051 0.0282
Loa Loa (eye worm) TOPoisomerase family member 0.1247 0.1122 1
Entamoeba histolytica DNA topoisomerase III, putative 0.017 0.0051 0.0334
Loa Loa (eye worm) hypothetical protein 0.0613 0.0491 0.4307
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.1247 0.1122 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.017 0.0051 0.0334
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0996 0.0872 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0175 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1455 0.1329 1
Entamoeba histolytica DNA topoisomerase II, putative 0.1247 0.1122 1
Loa Loa (eye worm) DNA topoisomerase III 0.017 0.0051 0.0334
Trypanosoma brucei DNA topoisomerase ii 0.192 0.1791 1
Onchocerca volvulus 0.0285 0.0165 0.1394
Loa Loa (eye worm) hypothetical protein 0.0572 0.0451 0.394
Brugia malayi GRF zinc finger family protein 0.017 0.0051 0.0334
Giardia lamblia DNA topoisomerase III 0.017 0.0051 0.0368
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0996 0.0872 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.2209 0.2079 1
Giardia lamblia DNA topoisomerase II 0.1143 0.1019 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.1247 0.1122 1
Plasmodium falciparum DNA topoisomerase 2 0.1247 0.1122 0.5399
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.192 0.1791 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.1078 0.0954 0.5288
Schistosoma mansoni prokaryotic DNA topoisomerase 0.017 0.0051 0.0334
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0779 0.0657 0.0609
Plasmodium vivax DNA gyrase subunit B, putative 0.2209 0.2079 1
Plasmodium falciparum DNA gyrase subunit B 0.2209 0.2079 1
Plasmodium falciparum DNA topoisomerase 3, putative 0.017 0.0051 0.0245
Echinococcus multilocularis rho GTPase activating protein 20 0.017 0.0051 0.0334
Echinococcus granulosus DNA topoisomerase 3 alpha 0.017 0.0051 0.0334
Trypanosoma brucei DNA topoisomerase II beta, putative 0.1078 0.0954 0.5288
Chlamydia trachomatis DNA gyrase subunit A 0.0619 0.0497 0.2203
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.025 0.0131 0.1057
Chlamydia trachomatis DNA gyrase subunit B 0.1536 0.141 0.6701
Plasmodium falciparum heat shock protein 90 0.0132 0.0014 0.0066
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbC (arabinosylindolylacetylinositol synthase) 1.0175 1 1
Mycobacterium tuberculosis Integral membrane indolylacetylinositol arabinosyltransferase EmbA (arabinosylindolylacetylinositol synthase) 1.0175 1 1
Mycobacterium leprae Probable integral membrane indolylacetylinositol arabinosyltransferase EmbB (arabinosylindolylacetylinositol synthase) 1.0175 1 1
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.017 0.0051 0.0334
Trichomonas vaginalis set domain proteins, putative 0.0285 0.0165 0.1473
Trichomonas vaginalis heat shock protein, putative 0.0132 0.0014 0.0123

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6.2 Antagonist activity of the compound against Alpha-1 adrenergic receptor of rat anococcygeus muscle ChEMBL. 2562854
Kd (functional) = 8.1 Antagonism of rat alpha-2 adrenergic receptor from rat vas deferens ChEMBL. 2562854
pA2 (functional) = 6.2 Antagonist activity of the compound against Alpha-1 adrenergic receptor of rat anococcygeus muscle ChEMBL. 2562854
pA2 (functional) = 8.1 Antagonism of rat alpha-2 adrenergic receptor from rat vas deferens ChEMBL. 2562854
Ratio (binding) = 6.2 Selectivity ratio towards alpha2 and alpha1 expressed as antilog(alpha2pA2-alpha1pA2) ChEMBL. 2562854

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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