Detailed information for compound 17261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.618 | Formula: C27H32N2O5S
  • H donors: 2 H acceptors: 5 LogP: 5.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(c1c(=O)oc2c(c1O)CCCCCC2)c1cccc(c1)NS(=O)(=O)c1cccnc1)C
  • InChi: 1S/C27H32N2O5S/c1-18(2)15-23(25-26(30)22-12-5-3-4-6-13-24(22)34-27(25)31)19-9-7-10-20(16-19)29-35(32,33)21-11-8-14-28-17-21/h7-11,14,16-18,23,29-30H,3-6,12-13,15H2,1-2H3
  • InChiKey: CRLAZEJKYYXLGP-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
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
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 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
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 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Obtained from network model

Ranking Plot

Putative Targets List

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

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) = 9.3 nM Binding affinity against HIV-1 protease ChEMBL. 9089336
Ki (binding) = 9.3 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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