Detailed information for compound 1594607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.56 | Formula: C23H30N2O4S
  • H donors: 2 H acceptors: 3 LogP: 3.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1NS(=O)(=O)C)C1(CC1)C(=O)NCc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C23H30N2O4S/c1-22(2,3)17-8-6-16(7-9-17)15-24-21(26)23(12-13-23)18-10-11-19(20(14-18)29-4)25-30(5,27)28/h6-11,14,25H,12-13,15H2,1-5H3,(H,24,26)
  • InChiKey: AWHCEFVPPXQCPV-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Vanilloid 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus replication factor c subunit 1 0.0011 0.0056 0.0138
Brugia malayi steroid hormone receptor 0.0011 0.0059 0.0146
Echinococcus granulosus nibrin 0.0011 0.0056 0.0138
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0403 0.3908
Toxoplasma gondii DNA polymerase I domain-containing protein 0.0017 0.0125 0.0777
Echinococcus multilocularis Smad4 0.0006 0.0003 0.0003
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0059 0.0146
Loa Loa (eye worm) Smad1 0.0006 0.0003 0.0007
Schistosoma mansoni DNA ligase IV 0.0011 0.0056 0.0138
Brugia malayi ecdysteroid receptor 0.0011 0.0059 0.0146
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0059 0.0059
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0059 0.0146
Trypanosoma cruzi mitochondrial DNA polymerase I protein A, putative 0.0017 0.0125 0.0777
Toxoplasma gondii RNA-directed DNA polymerase 0.0088 0.0944 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.2869 0.706
Echinococcus granulosus Smad4 0.0006 0.0003 0.0007
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0059 0.0146
Trypanosoma brucei mitochondrial DNA polymerase I protein A, putative 0.0017 0.0125 0.0777
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0059 0.0146
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0059 0.0146
Echinococcus multilocularis nibrin 0.0011 0.0056 0.0056
Schistosoma mansoni coup transcription factor 0.0011 0.0059 0.0146
Onchocerca volvulus Twinkle protein, mitochondrial homolog 0.0012 0.0075 0.0053
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0059 0.0146
Giardia lamblia Telomerase catalytic subunit 0.0088 0.0944 1
Brugia malayi Smad1 0.0006 0.0003 0.0007
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0059 0.0059
Brugia malayi nuclear hormone receptor 0.0011 0.0059 0.0146
Trichomonas vaginalis replication factor C large subunit, putative 0.0011 0.0056 0.0000014038
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0059 0.0146
Brugia malayi DNA polymerase I family protein 0.0017 0.0125 0.0308
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0059 0.0146
Brugia malayi topoisomerase 0.0011 0.0056 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0059 0.0146
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0058 0.0594 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.0056 0.0000014038
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0059 0.0146
Loa Loa (eye worm) hypothetical protein 0.0011 0.0056 0.0138
Loa Loa (eye worm) twinkle helicase 0.0012 0.0075 0.0184
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0362 0.4064 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.2514 1
Brugia malayi hypothetical protein 0.0011 0.0056 0.0138
Loa Loa (eye worm) MH1 domain-containing protein 0.0006 0.0003 0.0007
Trichomonas vaginalis beta-hexosaminidase, putative 0.0084 0.0892 0.3403
Mycobacterium ulcerans 5'-3' exonuclease 0.0041 0.0403 0.6448
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0059 0.0059
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0059 0.0146
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0059 0.0059
Brugia malayi MH2 domain containing protein 0.0006 0.0003 0.0007
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0059 0.0146
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.002 0.0164 0.1212
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0403 0.3908
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0059 0.0146
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0011 0.0056 0.0000014038
Schistosoma mansoni hypothetical protein 0.0066 0.0686 0.1689
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.0017 0.0125 0.0172
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0034 0.0323 0.0794
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0403 0.3908
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0059 0.0059
Entamoeba histolytica hypothetical protein 0.0066 0.0686 0.1573
Echinococcus granulosus TGF beta signal transducer SmadC 0.0006 0.0003 0.0007
Schistosoma mansoni chromosome transmission fidelity factor 0.0011 0.0056 0.0138
Toxoplasma gondii helicase, putative 0.0017 0.0125 0.0777
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0059 0.0146
Brugia malayi MH2 domain containing protein 0.0089 0.0949 0.2335
Plasmodium falciparum telomerase reverse transcriptase 0.0088 0.0944 1
Onchocerca volvulus Hexosaminidase D homolog 0.0084 0.0892 0.2338
Echinococcus multilocularis replication factor c subunit 1 0.0011 0.0056 0.0056
Schistosoma mansoni smad 0.0006 0.0003 0.0007
Brugia malayi hypothetical protein 0.0113 0.1219 0.2999
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0059 0.0146
Mycobacterium ulcerans DNA polymerase I 0.0058 0.0594 1
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.2514 1
Brugia malayi Pax transcription activation domain interacting protein 0.0011 0.0056 0.0138
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0059 0.0146
Brugia malayi MH1 domain containing protein 0.0006 0.0003 0.0007
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Echinococcus multilocularis twinkle protein, mitochondrial 0.0012 0.0075 0.0075
Trypanosoma brucei telomerase reverse transcriptase 0.0088 0.0944 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0059 0.0146
Brugia malayi DKFZp564C0469 protein 0.0011 0.0056 0.0138
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0059 0.0146
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0226 0.2514 1
Entamoeba histolytica hypothetical protein 0.0066 0.0686 0.1573
Chlamydia trachomatis DNA polymerase I 0.0058 0.0594 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0058 0.0594 1
Schistosoma mansoni transcription factor LCR-F1 0.0066 0.0686 0.1689
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0011 0.0056 0.00000086097
Trypanosoma brucei mitochondrial DNA polymerase I protein A, putative 0.0017 0.0125 0.0777
Onchocerca volvulus 0.0052 0.0532 0.1332
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0011 0.0056 0.0138
Echinococcus multilocularis mothers against decapentaplegic 5 0.0006 0.0003 0.0003
Trichomonas vaginalis DNA polymerase I, putative 0.0017 0.0125 0.0281
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0034 0.0323 0.0323
Echinococcus granulosus beta hexosaminidase subunit beta 0.0362 0.4064 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0362 0.4064 0.4064
Echinococcus granulosus survival motor neuron protein 1 0.0257 0.2869 0.706
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0059 0.0146
Schistosoma mansoni hypothetical protein 0.0012 0.0075 0.0184
Loa Loa (eye worm) hypothetical protein 0.0011 0.0056 0.0138
Schistosoma mansoni DNA polymerase I 0.0017 0.0125 0.0308
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0059 0.0146
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0059 0.0059
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0059 0.0146
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0226 0.2514 0.6186
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0059 0.0146
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0362 0.4064 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0059 0.0146
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0059 0.0146
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0059 0.0009
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.0324 0.3633 1
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0059 0.0059
Onchocerca volvulus 0.0011 0.0059 0.0009
Brugia malayi MH1 domain containing protein 0.0006 0.0003 0.0007
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0066 0.0686 0.0686
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0059 0.0146
Schistosoma mansoni smad1 5 8 and 0.0006 0.0003 0.0007
Schistosoma mansoni beta-hexosaminidase B 0.0362 0.4064 1
Echinococcus multilocularis survival motor neuron protein 1 0.0257 0.2869 0.2869
Plasmodium vivax telomerase reverse transcriptase, putative 0.0088 0.0944 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0088 0.0944 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0059 0.0146
Loa Loa (eye worm) MH2 domain-containing protein 0.0089 0.0949 0.2335
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0226 0.2514 0.2514
Schistosoma mansoni topbp1 0.0011 0.0056 0.0138
Schistosoma mansoni beta-hexosaminidase B 0.0362 0.4064 1
Brugia malayi hypothetical protein 0.0011 0.0056 0.0138
Brugia malayi nuclear receptor NHR-88 0.0011 0.0059 0.0146
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0084 0.0892 0.2196
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0058 0.0594 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0056 0.0138
Leishmania major telomerase reverse transcriptase, putative 0.0088 0.0944 1
Schistosoma mansoni hypothetical protein 0.0052 0.0532 0.131
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0532 0.131
Brugia malayi hypothetical protein 0.0257 0.2869 0.706
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0041 0.0403 0.3395
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0362 0.4064 1
Entamoeba histolytica hypothetical protein 0.0066 0.0686 0.1573
Echinococcus multilocularis smad 0.0006 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0059 0.0146
Echinococcus granulosus twinkle protein mitochondrial 0.0012 0.0075 0.0184
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0034 0.0323 0.0794
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0034 0.0323 0.0794
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Loa Loa (eye worm) hypothetical protein 0.0113 0.1219 0.2999
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0088 0.0944 1
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0362 0.4064 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0006 0.0003 0.0003
Loa Loa (eye worm) MH2 domain-containing protein 0.0006 0.0003 0.0007
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0059 0.0146
Schistosoma mansoni hypothetical protein 0.0012 0.0075 0.0184
Plasmodium falciparum plastid replication-repair enzyme 0.0017 0.0125 0.0777
Entamoeba histolytica hypothetical protein 0.0066 0.0686 0.1573
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Toxoplasma gondii ATPase, AAA family protein 0.0011 0.0056 0.0000038852
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0059 0.0146
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0041 0.0403 0.3908
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0362 0.4064 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0059 0.0009
Loa Loa (eye worm) hypothetical protein 0.0011 0.0056 0.0138
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0006 0.0003 0.0007
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0066 0.0686 0.1689
Echinococcus granulosus smad 0.0006 0.0003 0.0007
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0084 0.0892 0.2196
Loa Loa (eye worm) transcription factor SMAD2 0.0089 0.0949 0.2335
Brugia malayi Telomerase reverse transcriptase 0.0235 0.2623 0.6453
Onchocerca volvulus 0.0113 0.1219 0.3251
Loa Loa (eye worm) hypothetical protein 0.0011 0.0056 0.0138
Schistosoma mansoni topbp1 0.0011 0.0056 0.0138
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Plasmodium vivax plastid replication-repair enzyme, putative 0.0017 0.0125 0.0777
Schistosoma mansoni survival motor neuron protein 0.0052 0.0532 0.131
Schistosoma mansoni smad1 5 8 and 0.0006 0.0003 0.0007
Loa Loa (eye worm) hypothetical protein 0.0011 0.0056 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0059 0.0146
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0034 0.0323 0.0323
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0034 0.0323 0.0794
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0084 0.0892 0.2196
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0059 0.0146
Echinococcus granulosus mothers against decapentaplegic 5 0.0006 0.0003 0.0007
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0059 0.0146
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0034 0.0323 0.0794
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0059 0.0146
Treponema pallidum DNA polymerase I (polA) 0.0058 0.0594 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0059 0.0146
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0059 0.0146
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0059 0.0146
Loa Loa (eye worm) hypothetical protein 0.0017 0.0125 0.0308
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0059 0.0146
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0059 0.0146
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0059 0.0146
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0059 0.0146
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0059 0.0146
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0059 0.0146
Trichomonas vaginalis beta-hexosaminidase, putative 0.0226 0.2514 1
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0362 0.4064 1
Schistosoma mansoni Smad4 0.0006 0.0003 0.0007
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0059 0.0009
Schistosoma mansoni smad1 5 8 and 0.0006 0.0003 0.0007
Brugia malayi MH2 domain containing protein 0.0006 0.0003 0.0007
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0059 0.0146
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0041 0.0403 0.3908
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0059 0.0146
Trypanosoma cruzi mitochondrial DNA polymerase I protein A, putative 0.0017 0.0125 0.0777
Loa Loa (eye worm) hypothetical protein 0.0011 0.0059 0.0146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0034 0.0323 0.0794
Loa Loa (eye worm) hypothetical protein 0.0084 0.0892 0.2196
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0059 0.0146
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0034 0.0323 0.0794
Brugia malayi hypothetical protein 0.0066 0.0686 0.1689

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay ChEMBL. 22227463
Ki (binding) = 750 nM Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells ChEMBL. 22227463
Ki (functional) = 2250 nM Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay ChEMBL. 22227463

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.