Detailed information for compound 1451738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.525 | Formula: C27H20N2O2S
  • H donors: 1 H acceptors: 2 LogP: 5.93 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C(=O)c1ccccc1)Nc1ccc2c(c1)Sc1c(N2C)cccc1
  • InChi: 1S/C27H20N2O2S/c1-29-22-9-5-6-10-24(22)32-25-17-21(15-16-23(25)29)28-27(31)20-13-11-19(12-14-20)26(30)18-7-3-2-4-8-18/h2-17H,1H3,(H,28,31)
  • InChiKey: AAZVGOAUBWYJKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 Na:K ATPase alpha subunit 0.0022 0.008 0.039
Plasmodium falciparum non-SERCA-type Ca2+ -transporting P-ATPase 0.0028 0.0178 0.0998
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0078 0.1061 1
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0552 0.4806
Loa Loa (eye worm) hypothetical protein 0.0028 0.0178 0.0178
Echinococcus granulosus mothers against decapentaplegic 5 0.004 0.0391 0.1938
Brugia malayi RNA recognition motif domain containing protein 0.0132 0.2007 0.2007
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0022 0.008 0.4509
Echinococcus multilocularis Ca2+ transporting ATPase plasma membrane 0.0022 0.008 0.039
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0132 0.2007 0.2007
Schistosoma mansoni transmemberane protein 0.0042 0.0426 0.11
Loa Loa (eye worm) hypothetical protein 0.0042 0.0426 0.0426
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0078 0.1061 0.5281
Schistosoma mansoni tar DNA-binding protein 0.0132 0.2007 0.5205
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0348 0.5783 0.5783
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0078 0.1061 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0589 1 1
Leishmania major calcium-translocating P-type ATPase 0.0028 0.0178 0.168
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0078 0.1061 1
Echinococcus granulosus nervana 2 0.0042 0.0426 0.2113
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 0.5
Echinococcus granulosus smad 0.004 0.0391 0.1938
Schistosoma mansoni tar DNA-binding protein 0.0132 0.2007 0.5205
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0042 0.0426 0.11
Loa Loa (eye worm) hypothetical protein 0.0028 0.0178 0.0178
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.0178 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0018 0.0002 0.0002
Brugia malayi latrophilin 2 splice variant baaae 0.0238 0.3854 0.3854
Trypanosoma cruzi Calcium ATPase SERCA-like 0.0028 0.0178 0.168
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0552 0.52
Schistosoma mansoni hypothetical protein 0.011 0.1617 0.4191
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0078 0.1061 0.5281
Echinococcus multilocularis nervana 2 0.0042 0.0426 0.2113
Brugia malayi Calcitonin receptor-like protein seb-1 0.0348 0.5783 0.5783
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0022 0.008 0.0203
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0022 0.0075 0.0366
Echinococcus granulosus tar DNA binding protein 0.0132 0.2007 1
Loa Loa (eye worm) TAR-binding protein 0.0132 0.2007 0.2007
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 1
Brugia malayi Isocitrate dehydrogenase 0.0078 0.1061 0.1061
Schistosoma mansoni TGF-beta signal transducer Smad2 0.004 0.0391 0.1009
Toxoplasma gondii isocitrate dehydrogenase 0.0078 0.1061 1
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 1
Toxoplasma gondii sarco/endoplasmic reticulum Ca2+-ATPase 0.0028 0.0178 0.168
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.0178 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.011 0.1617 0.8052
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0042 0.0426 0.2113
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0348 0.5783 0.5783
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0078 0.1061 0.5281
Brugia malayi MH2 domain containing protein 0.0018 0.0002 0.0002
Echinococcus granulosus plasma membrane calcium transporting ATPase 0.0022 0.008 0.039
Trypanosoma brucei vacuolar-type Ca2+-ATPase 2 0.0028 0.0178 0.168
Loa Loa (eye worm) nuclear factor I 0.0022 0.0077 0.0077
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0078 0.1061 1
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0552 0.52
Echinococcus granulosus TGF beta signal transducer SmadC 0.004 0.0391 0.1938
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0042 0.0426 0.11
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0042 0.0426 0.2113
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0078 0.1061 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0552 0.52
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0042 0.0426 0.2113
Loa Loa (eye worm) hypothetical protein 0.0042 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0244 0.3959 0.3959
Onchocerca volvulus 0.0445 0.7481 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0078 0.1061 0.5281
Schistosoma mansoni sodium/potassium-dependent atpase beta subunit 0.0042 0.0426 0.11
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0028 0.0178 0.168
Onchocerca volvulus 0.0028 0.0178 0.0236
Echinococcus multilocularis GPCR, family 2 0.011 0.1617 0.8052
Loa Loa (eye worm) hypothetical protein 0.011 0.1617 0.1617
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0042 0.0426 0.2113
Echinococcus multilocularis nervana 2 0.0042 0.0426 0.2113
Echinococcus multilocularis TGF beta signal transducer SmadC 0.004 0.0391 0.1938
Schistosoma mansoni Na+/K+ transporting ATPase subunit alpha 0.0028 0.0178 0.0457
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0078 0.1061 0.5281
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0022 0.008 0.0758
Brugia malayi mothers against decapentaplegic homolog 3 0.0018 0.0002 0.0002
Brugia malayi isocitrate dehydrogenase 0.0078 0.1061 0.1061
Echinococcus multilocularis smad 0.004 0.0391 0.1938
Loa Loa (eye worm) Na,K-ATPase alpha subunit 0.0028 0.0178 0.0178
Echinococcus multilocularis calcium transporting atpase 0.0022 0.008 0.039
Onchocerca volvulus 0.0042 0.0426 0.0567
Loa Loa (eye worm) MH1 domain-containing protein 0.004 0.0391 0.0391
Schistosoma mansoni ATPase 0.0028 0.0178 0.0457
Giardia lamblia Plasma membrane calcium-transporting ATPase 2 0.0028 0.0178 1
Echinococcus multilocularis plasma membrane calcium transporting ATPase 0.0022 0.008 0.039
Schistosoma mansoni smad 0.004 0.0391 0.1009
Echinococcus multilocularis nervana 2 0.0042 0.0426 0.2113
Trypanosoma cruzi calcium motive p-type ATPase, putative 0.0022 0.008 0.0758
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0552 0.4806
Echinococcus granulosus Smad4 0.004 0.0391 0.1938
Onchocerca volvulus 0.0042 0.0426 0.0567
Schistosoma mansoni smad1 5 8 and 0.004 0.0391 0.1009
Leishmania major calcium-transporting ATPase, putative 0.0022 0.008 0.0758
Brugia malayi MH1 domain containing protein 0.0022 0.0077 0.0077
Trypanosoma brucei vacuolar-type Ca2+-ATPase 1 0.0028 0.0178 0.168
Echinococcus granulosus sarco:endoplasmic reticulum calcium ATPase 0.0028 0.0178 0.0879
Loa Loa (eye worm) hypothetical protein 0.0022 0.0077 0.0077
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.011 0.1617 0.1617
Schistosoma mansoni tar DNA-binding protein 0.0132 0.2007 0.5205
Mycobacterium leprae PROBABLE CATION-TRANSPORTER ATPASE I CTPI 0.0019 0.0021 0.5
Echinococcus granulosus calcium transporting ATPase type 2C member 0.0028 0.0178 0.0879
Schistosoma mansoni tar DNA-binding protein 0.0132 0.2007 0.5205
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.011 0.1617 0.8052
Brugia malayi photoreceptor-specific nuclear receptor 0.0244 0.3959 0.3959
Schistosoma mansoni ATPase 0.0028 0.0178 0.0457
Echinococcus multilocularis mothers against decapentaplegic 5 0.004 0.0391 0.1938
Echinococcus granulosus nervana 2 0.0042 0.0426 0.2113
Brugia malayi MH1 domain containing protein 0.0022 0.0077 0.0077
Toxoplasma gondii plasma membrane-type Ca(2+)-ATPase A1 PMCAA1 0.0022 0.008 0.0758
Trypanosoma brucei vacuolar-type Ca2+-ATPase, putative 0.0028 0.0178 0.168
Schistosoma mansoni hypothetical protein 0.0238 0.3854 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0078 0.1061 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0078 0.1061 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0018 0.0002 0.0002
Schistosoma mansoni sodium / potassium ATPase beta chain 0.0042 0.0426 0.11
Loa Loa (eye worm) hypothetical protein 0.0348 0.5783 0.5783
Echinococcus granulosus sodium:potassium transporting ATPase subunit 0.0042 0.0426 0.2113
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 1
Brugia malayi Membrane calcium atpase protein 3 0.0022 0.008 0.008
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.011 0.1617 0.8052
Schistosoma mansoni na+/k+ atpase alpha subunit 0.0022 0.008 0.0203
Loa Loa (eye worm) RNA binding protein 0.0132 0.2007 0.2007
Schistosoma mansoni plasma membrane calcium-transporting atpase 0.0022 0.008 0.0203
Echinococcus granulosus Ca2 transporting ATPase plasma membrane 0.0022 0.008 0.039
Schistosoma mansoni calcium-transporting atpase 2 (atpase 2) 0.0022 0.008 0.0203
Trypanosoma brucei calcium-translocating P-type ATPase 0.0022 0.008 0.0758
Loa Loa (eye worm) Smad1 0.004 0.0391 0.0391
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0042 0.0426 0.2113
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0078 0.1061 0.2749
Loa Loa (eye worm) hypothetical protein 0.0049 0.0552 0.0552
Echinococcus multilocularis Na+:K+ ATPase alpha subunit 0.0022 0.008 0.039
Brugia malayi hypothetical protein 0.0445 0.7481 0.7481
Echinococcus granulosus plasma membrane calcium transporting ATPase 2 0.0028 0.0178 0.0879
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0552 0.52
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 1
Echinococcus granulosus calcium transporting atpase 0.0022 0.008 0.039
Leishmania major calcium motive p-type ATPase, putative 0.0022 0.008 0.0758
Brugia malayi MH2 domain containing protein 0.004 0.0391 0.0391
Loa Loa (eye worm) hypothetical protein 0.0445 0.7481 0.7481
Brugia malayi TAR-binding protein 0.0132 0.2007 0.2007
Schistosoma mansoni hypothetical protein 0.011 0.1617 0.4191
Schistosoma mansoni hypothetical protein 0.011 0.1617 0.4191
Loa Loa (eye worm) hypothetical protein 0.0238 0.3854 0.3854
Echinococcus multilocularis sarco:endoplasmic reticulum calcium ATPase 0.0028 0.0178 0.0879
Trichomonas vaginalis cation-transporting ATPase fungi, putative 0.0028 0.0178 1
Loa Loa (eye worm) sodium/potassium-transporting ATPase subunit alpha 0.0019 0.0021 0.0021
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0078 0.1061 1
Echinococcus multilocularis sodium:potassium transporting ATPase subunit 0.0042 0.0426 0.2113
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0042 0.0426 0.2113
Leishmania major hypothetical protein, conserved 0.0049 0.0552 0.52
Echinococcus granulosus nervana 2 0.0042 0.0426 0.2113
Toxoplasma gondii calcium-translocating P-type ATPase, PMCA-type protein 0.0028 0.0178 0.168
Loa Loa (eye worm) isocitrate dehydrogenase 0.0078 0.1061 0.1061
Echinococcus multilocularis calcium transporting ATPase type 2C member 0.0028 0.0178 0.0879
Entamoeba histolytica calcium-transporting P-type ATPase, putative 0.0028 0.0178 0.5
Leishmania major vacuolar-type Ca2 -ATPase, putative 0.0028 0.0178 0.168
Brugia malayi Na,K-ATPase alpha subunit 0.0028 0.0178 0.0178
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.011 0.1617 0.8052
Brugia malayi MH1 domain containing protein 0.004 0.0391 0.0391
Leishmania major P-type ATPase, putative 0.0022 0.008 0.0758
Schistosoma mansoni smad1 5 8 and 0.004 0.0391 0.1009
Entamoeba histolytica Plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 0.5
Brugia malayi Sodium/potassium-transporting ATPase alpha chain, putative 0.0019 0.0021 0.0021
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0028 0.0178 0.168
Trypanosoma cruzi plasma membrane Ca2+ ATPase 0.0028 0.0178 0.168
Mycobacterium ulcerans metal cation-transporting p-type ATPase F, CtpF 0.0028 0.0178 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0078 0.1061 0.5281
Echinococcus granulosus nervana 2 0.0042 0.0426 0.2113
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0552 0.423
Brugia malayi hypothetical protein 0.0049 0.0552 0.0552
Echinococcus multilocularis nervana 2 0.0042 0.0426 0.2113
Schistosoma mansoni tar DNA-binding protein 0.0132 0.2007 0.5205
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0022 0.008 0.0203
Echinococcus multilocularis Smad4 0.004 0.0391 0.1938
Schistosoma mansoni hypothetical protein 0.0022 0.0075 0.019
Schistosoma mansoni Smad4 0.004 0.0391 0.1009
Loa Loa (eye worm) latrophilin receptor protein 2 0.011 0.1617 0.1617
Trypanosoma brucei calcium motive p-type ATPase, putative 0.0022 0.008 0.0758
Mycobacterium ulcerans metal cation transporter p-type ATPase a 0.0028 0.0178 1
Brugia malayi MH1 domain containing protein 0.004 0.0391 0.0391
Schistosoma mansoni smad1 5 8 and 0.004 0.0391 0.1009
Toxoplasma gondii isocitrate dehydrogenase 0.0078 0.1061 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0022 0.0075 0.0366
Brugia malayi MH2 domain containing protein 0.004 0.0391 0.0391
Trichomonas vaginalis cation-transporting ATPase, putative 0.0028 0.0178 1
Toxoplasma gondii P-type ATPase4, putative 0.0028 0.0178 0.168
Loa Loa (eye worm) transcription factor SMAD2 0.0589 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0002 0.0002
Loa Loa (eye worm) MH2 domain-containing protein 0.004 0.0391 0.0391
Echinococcus granulosus GPCR family 2 0.011 0.1617 0.8052
Brugia malayi RNA binding protein 0.0132 0.2007 0.2007
Schistosoma mansoni hypothetical protein 0.011 0.1617 0.4191
Echinococcus multilocularis Tetracycline resistance leader peptide, TetL 0.0028 0.0178 0.0879
Trichomonas vaginalis plasma membrane calcium-transporting ATPase, putative 0.0028 0.0178 1
Brugia malayi Latrophilin receptor protein 2 0.011 0.1617 0.1617
Schistosoma mansoni calcium-transporting atpase sarcoplasmic/endoplasmic reticulum type (calcium pump) 0.0022 0.008 0.0203
Brugia malayi hypothetical protein 0.0032 0.0246 0.0246
Brugia malayi Smad1 0.004 0.0391 0.0391
Echinococcus multilocularis tar DNA binding protein 0.0132 0.2007 1
Brugia malayi Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type 0.0022 0.008 0.008

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Synthesized analogs 2. (Class of assay: confirmatory) [Related pubchem assays: 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Dose response (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Dose response counterscreen (Xanthine Oxidase inhibitors)), 2538 (Dose response (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibition)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))] ChEMBL. No reference

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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