Detailed information for compound 16834

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.592 | Formula: C26H30N2O5S
  • H donors: 2 H acceptors: 5 LogP: 4.78 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(c1c(=O)oc2c(c1O)CCCCCC2)c1cccc(c1)NS(=O)(=O)c1cccnc1
  • InChi: 1S/C26H30N2O5S/c1-2-9-21(24-25(29)22-13-5-3-4-6-14-23(22)33-26(24)30)18-10-7-11-19(16-18)28-34(31,32)20-12-8-15-27-17-20/h7-8,10-12,15-17,21,28-29H,2-6,9,13-14H2,1H3
  • InChiKey: MZVNVMKLXKHEPG-UHFFFAOYSA-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
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0838 0.5445 1
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0838 0.5445 1
Echinococcus granulosus carbonic anhydrase II 0.0265 0.1656 0.304
Schistosoma mansoni carbonic anhydrase 0.006 0.0305 0.0305
Schistosoma mansoni carbonic anhydrase-related 0.006 0.0305 0.0305
Onchocerca volvulus 0.0086 0.0473 0.1326
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0058 0.0288 0.0294
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0038 0.0159 0.0292
Brugia malayi hypothetical protein 0.0089 0.0495 0.0895
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0058 0.0288 0.0294
Brugia malayi hypothetical protein 0.0389 0.2473 0.4534
Echinococcus multilocularis AMP dependent ligase 0.0058 0.0288 0.0529
Echinococcus granulosus acyl carrier protein mitochondrial 0.0058 0.0288 0.0529
Loa Loa (eye worm) phosphopantetheine attachment site family protein 0.0058 0.0288 0.0515
Mycobacterium leprae probable proteasome (alpha subunit) PrcA 0.0972 0.6326 1
Brugia malayi Protein kinase c protein 2 0.0045 0.0207 0.0366
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0058 0.0288 0.0294
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0058 0.0288 0.0294
Onchocerca volvulus 0.0089 0.0495 0.1406
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.0972 0.6326 1
Plasmodium vivax acyl carrier protein, putative 0.0058 0.0288 0.5
Brugia malayi acyl carrier protein, mitochondrial precursor, putative 0.0058 0.0288 0.0515
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0058 0.0288 0.0515
Brugia malayi NADH dehydrogenase subunit 1, identical 0.0089 0.0495 0.0895
Mycobacterium ulcerans proteasome PrcA 0.0972 0.6326 1
Brugia malayi hypoxia-induced factor 1 0.0358 0.2275 0.4169
Leishmania major protein kinase, putative 0.003 0.0107 0.0002
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.006 0.0305 0.0547
Loa Loa (eye worm) hypothetical protein 0.0038 0.0159 0.0278
Leishmania major acyl carrier protein, putative 0.0058 0.0288 0.0342
Loa Loa (eye worm) hypothetical protein 0.0389 0.2473 0.4534
Echinococcus multilocularis serine threonine protein kinase 0.0048 0.0222 0.0407
Brugia malayi AMP-binding enzyme family protein 0.0058 0.0288 0.0515
Mycobacterium ulcerans formate hydrogenlyase HycD 0.0089 0.0495 0.0342
Loa Loa (eye worm) hypothetical protein 0.003 0.0105 0.0179
Echinococcus multilocularis Acyl carrier protein, mitochondrial 0.0058 0.0288 0.0529
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0838 0.5445 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.003 0.0105 0.0194
Leishmania major carbonic anhydrase-like protein 0.0265 0.1656 0.2903
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0331 0.2092 0.3498
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0356 0.2255 0.4142
Schistosoma mansoni hypothetical protein 0.0331 0.2092 0.2092
Loa Loa (eye worm) acyl carrier protein 0.0058 0.0288 0.0515
Echinococcus granulosus carbonic anhydrase 0.006 0.0305 0.0561
Brugia malayi AMP-binding enzyme family protein 0.0058 0.0288 0.0515
Mycobacterium tuberculosis Conserved hypothetical protein 0.0187 0.1141 0.1412
Echinococcus multilocularis carbonic anhydrase 0.006 0.0305 0.0561
Mycobacterium leprae Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0058 0.0288 0.0294
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0838 0.5445 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0305 0.0547
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0838 0.5445 0.8542
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0838 0.5445 0.8542
Brugia malayi NADH dehydrogenase subunit 1 0.0089 0.0495 0.0895
Echinococcus granulosus carbonic anhydrase 0.006 0.0305 0.0561
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0054 0.026 0.0478
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.003 0.0107 0.0002
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.006 0.0305 0.0547
Onchocerca volvulus Acyl carrier protein, mitochondrial homolog 0.0058 0.0288 0.066
Schistosoma mansoni hypothetical protein 0.006 0.0305 0.0305
Chlamydia trachomatis acyl carrier protein 0.0058 0.0288 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.003 0.0107 0.0002
Loa Loa (eye worm) NADH dehydrogenase subunit 1 0.0089 0.0495 0.0895
Loa Loa (eye worm) carbonic anhydrase 3 0.0265 0.1656 0.303
Toxoplasma gondii hypothetical protein 0.006 0.0305 1
Echinococcus granulosus protein kinase C gamma type 0.0048 0.0222 0.0407
Echinococcus granulosus protein kinase c epsilon type 0.0015 0.0008 0.0015
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0058 0.0288 0.0515
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0331 0.2092 0.2987
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0838 0.5445 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0058 0.0288 0.5
Schistosoma mansoni carbonic anhydrase-related 0.006 0.0305 0.0305
Schistosoma mansoni aryl hydrocarbon receptor 0.0116 0.0672 0.0672
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0838 0.5445 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0058 0.0288 0.0294
Entamoeba histolytica acyl-CoA synthetase, putative 0.0058 0.0288 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0265 0.1656 0.2903
Brugia malayi Phosphopantetheine attachment site family protein 0.0058 0.0288 0.0515
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.004 0.0168 0.0295
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0265 0.1656 0.303
Loa Loa (eye worm) acyl carrier protein 0.0058 0.0288 0.0515
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.026 0.026
Echinococcus multilocularis NADH dehydrogenase 0.0058 0.0288 0.0529
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0265 0.1656 0.2903
Mycobacterium leprae Polyketide synthase Pks13 0.0058 0.0288 0.0294
Echinococcus multilocularis carbonic anhydrase II 0.0265 0.1656 0.304
Mycobacterium leprae conserved hypothetical protein 0.0058 0.0288 0.0294
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0838 0.5445 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0038 0.0159 0.0292
Echinococcus multilocularis protein kinase c epsilon type 0.0015 0.0008 0.0015
Plasmodium falciparum carbonic anhydrase 0.006 0.0305 1
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0331 0.2092 0.2987
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0356 0.2255 0.4133
Echinococcus granulosus carbonic anhydrase 0.006 0.0305 0.0561
Echinococcus granulosus AMP dependent ligase 0.0058 0.0288 0.0529
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0058 0.0288 0.0294
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0058 0.0288 0.0515
Loa Loa (eye worm) NADH-ubiquinone oxidoreductase 51 kDa subunit 0.0838 0.5445 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0265 0.1656 0.303
Brugia malayi PAS domain containing protein 0.0116 0.0672 0.1221
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0356 0.2255 0.4142
Trypanosoma cruzi Acyl carrier protein, mitochondrial, putative 0.0058 0.0288 0.0342
Brugia malayi bHLH-PAS transcription factor 0.0086 0.0473 0.0855
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0449 0.2875 1
Onchocerca volvulus Fatty acid synthase homolog 0.0058 0.0288 0.066
Loa Loa (eye worm) hypothetical protein 0.0044 0.0198 0.0349
Schistosoma mansoni carbonic anhydrase-related 0.006 0.0305 0.0305
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.006 0.0305 0.0547
Onchocerca volvulus 0.0089 0.0495 0.1406
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0838 0.5445 1
Schistosoma mansoni acyl carrier protein 0.0058 0.0288 0.0288
Echinococcus granulosus aryl hydrocarbon receptor 0.003 0.0105 0.0194
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1742 0.1742
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.026 0.026
Onchocerca volvulus 0.0058 0.0288 0.066
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.003 0.0107 0.0002
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0838 0.5445 0.5445
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0265 0.1656 0.1656
Leishmania major protein kinase, putative 0.003 0.0107 0.0002
Echinococcus granulosus single minded 2 0.0086 0.0473 0.0868
Mycobacterium tuberculosis Possible formate hydrogenlyase HycD (FHL) 0.0089 0.0495 0.0342
Mycobacterium ulcerans membrane protein ComEA 0.0187 0.1141 0.1412
Echinococcus multilocularis carbonic anhydrase 0.006 0.0305 0.0561
Trypanosoma brucei carbonic anhydrase-like protein 0.0265 0.1656 0.2651
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0838 0.5445 1
Schistosoma mansoni serine/threonine protein kinase 0.0015 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.006 0.0305 0.0547
Echinococcus multilocularis carbonic anhydrase 0.006 0.0305 0.0561
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0838 0.5445 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.003 0.0105 0.0194
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.003 0.0107 0.0002
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0265 0.1656 0.1656
Loa Loa (eye worm) hypothetical protein 0.006 0.0305 0.0547
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0331 0.2092 0.3842
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.006 0.0305 0.0547
Echinococcus granulosus NADH dehydrogenase 0.0058 0.0288 0.0529
Loa Loa (eye worm) hypoxia-induced factor 1 0.0358 0.2275 0.4169
Schistosoma mansoni single-minded 0.0116 0.0672 0.0672
Loa Loa (eye worm) hypothetical protein 0.0058 0.0288 0.0515
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.003 0.0105 0.0179
Echinococcus granulosus RNA directed DNA polymerase 0.0038 0.0159 0.0292
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0838 0.5445 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.006 0.0305 0.0547
Treponema pallidum nitrogen fixation protein (rnfC) 0.0187 0.1141 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0265 0.1656 0.303
Schistosoma mansoni hypothetical protein 0.0058 0.0288 0.0288
Echinococcus granulosus Protein kinase C brain isozyme 0.0054 0.026 0.0478
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0058 0.0288 0.0294
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.003 0.0105 0.0194
Mycobacterium ulcerans putative regulatory protein 0.0086 0.0473 0.0306
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.006 0.0305 0.0547
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0058 0.0288 0.0294
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0356 0.2255 0.4133
Onchocerca volvulus 0.0058 0.0288 0.066
Onchocerca volvulus 0.0058 0.0288 0.066
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0356 0.2255 0.2255
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0058 0.0288 0.0515
Schistosoma mansoni NADH dehydrogenase subunit 1 0.0089 0.0495 0.0495
Echinococcus multilocularis transfer RNA-Lys 0.0086 0.0473 0.0868

Activities

Activity type Activity value Assay description Source Reference
CCTD50 (ADMET) > 30 uM Median cell culture toxic dose was evaluated against H9 cell line ChEMBL. 9089336
CCTD50 (ADMET) > 30 uM Median cell culture toxic dose was evaluated against H9 cell line ChEMBL. 9089336
ED50 (functional) > 10 uM Antiviral activity in HIV-1 infected H9 cells ChEMBL. 9089336
Ki (binding) = 2.2 nM Binding affinity against HIV-1 protease ChEMBL. 9089336
Ki (binding) = 2.2 nM Binding affinity against HIV-1 protease ChEMBL. 9089336

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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