Detailed information for compound 1036027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.499 | Formula: C20H18N2O2S2
  • H donors: 1 H acceptors: 3 LogP: 4.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1csc(c1)c1ccccc1C(=O)C)Nc1nc2c(s1)CCCC2
  • InChi: 1S/C20H18N2O2S2/c1-12(23)14-6-2-3-7-15(14)18-10-13(11-25-18)19(24)22-20-21-16-8-4-5-9-17(16)26-20/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,21,22,24)
  • InChiKey: NGVBLHWNMLIFKI-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
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Loa Loa (eye worm) RNA binding protein 0.0196 0.3824 0.3824
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1222 1
Loa Loa (eye worm) dual specificity protein phosphatase CDC14B 0.002 0.0023 0.0023
Brugia malayi hypothetical protein 0.0033 0.0292 0.0269
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0037 0.0379 0.3771
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1222 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0543 0.0562
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0043 0.0509 0.0721
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0543 0.0562
Brugia malayi Smad1 0.0033 0.0295 0.0272
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0037 0.0379 0.0385
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0043 0.0509 0.0525
Loa Loa (eye worm) protein tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0543 0.0562
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0967 0.1402
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1222 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0196 0.3824 0.3824
Loa Loa (eye worm) MH2 domain-containing protein 0.0481 1 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0043 0.0509 0.0525
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.004 0.045 0.0634
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3824 0.5644
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0049 0.0652 0.6661
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0652 1
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0679 0.6949
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1222 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0043 0.0509 0.0525
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0295 0.0403
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0043 0.0509 0.0525
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0543 0.0562
Brugia malayi hypothetical protein 0.0051 0.0679 0.0657
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0857 0.1237
Loa Loa (eye worm) hypothetical protein 0.0051 0.0679 0.0679
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Onchocerca volvulus 0.0037 0.0379 0.5715
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0037 0.0379 0.0357
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0295 0.0294
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.0652 0.6661
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0543 0.0543
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Brugia malayi Protein-tyrosine phosphatase 0.0024 0.0094 0.0071
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0037 0.0379 0.0385
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0331 0.6757 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1222 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1222 0.5
Brugia malayi TAR-binding protein 0.0196 0.3824 0.381
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1222 0.1781
Echinococcus granulosus neuropeptide receptor A26 0.0447 0.9265 1
Echinococcus multilocularis smad 0.0033 0.0295 0.0294
Trypanosoma cruzi tyrosine specific protein phosphatase, putative 0.0037 0.0379 0.3771
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.004 0.045 0.045
Leishmania major tyrosine specific protein phosphatase, putative 0.0037 0.0379 0.3771
Echinococcus multilocularis tar DNA binding protein 0.0196 0.3824 0.4113
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0652 1
Giardia lamblia Kinase, CMGC MAPK 0.0049 0.0652 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0857 0.0901
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0037 0.0379 0.0385
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0857 0.0901
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.4535 0.4882
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0024 0.0094 0.0077
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1222 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Echinococcus multilocularis neuropeptide s receptor 0.0447 0.9265 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0385 0.0392
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0679 0.6949
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0295 0.0294
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0679 0.4938
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0967 0.0946
Echinococcus multilocularis mitogen activated protein kinase 0.0049 0.0652 0.068
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0595 0.0573
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0331 0.6757 0.675
Brugia malayi RNA recognition motif domain containing protein 0.0196 0.3824 0.381
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0658 0.0687
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0543 0.0772
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0024 0.0094 0.0105
Echinococcus granulosus tar DNA binding protein 0.0196 0.3824 0.4113
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0024 0.0094 0.0077
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3824 0.5644
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0967 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0967 1
Brugia malayi MH2 domain containing protein 0.0033 0.0295 0.0272
Loa Loa (eye worm) protein-tyrosine-phosphatase 0.002 0.0023 0.0023
Leishmania major hypothetical protein, conserved 0.0051 0.0679 0.6949
Echinococcus multilocularis neuropeptide receptor A26 0.0447 0.9265 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.0652 0.6661
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0295 0.0294
Brugia malayi hypothetical protein 0.0229 0.4535 0.4522
Schistosoma mansoni hypothetical protein 0.0023 0.0076 0.0078
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0543 0.0772
Echinococcus multilocularis mitogen activated protein kinase 3 0.0049 0.0652 0.068
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0646 0.0925
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1222 0.1297
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0024 0.0094 0.0077
Brugia malayi MH2 domain containing protein 0.0033 0.0295 0.0272
Onchocerca volvulus 0.0047 0.0595 0.918
Onchocerca volvulus 0.0049 0.0646 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0295 0.0295
Echinococcus granulosus smad 0.0033 0.0295 0.0294
Schistosoma mansoni hypothetical protein 0.0047 0.0595 0.0849
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.004 0.045 0.0462
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0652 0.6661
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0857 0.659
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0543 0.0772
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0024 0.0094 0.0105
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1222 1
Trypanosoma brucei protein kinase, putative 0.0049 0.0652 0.6661
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0049 0.0652 0.4684
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0385 0.0392
Echinococcus granulosus Smad4 0.0033 0.0295 0.0294
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1222 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0857 0.8826
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0967 0.1021
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0049 0.0646 0.0646
Schistosoma mansoni survival motor neuron protein 0.0047 0.0595 0.0849
Brugia malayi MH1 domain containing protein 0.0033 0.0295 0.0272
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0679 0.4938
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.1222 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.0652 0.6661
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0679 0.4938
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1222 0.1297
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0658 0.4744
Brugia malayi MAP kinase sur-1 0.0049 0.0652 0.063
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.0652 0.6661
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0652 1
Echinococcus granulosus neuropeptide s receptor 0.0447 0.9265 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1222 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0331 0.6757 0.7286
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0967 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3824 0.5644
Schistosoma mansoni smad1 5 8 and 0.0033 0.0295 0.0403
Schistosoma mansoni smad1 5 8 and 0.0033 0.0295 0.0403
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.004 0.045 0.0634
Echinococcus multilocularis tumor protein p63 0.0335 0.6832 0.7367
Echinococcus granulosus mitogen activated protein kinase 0.0049 0.0652 0.068
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Brugia malayi MH1 domain containing protein 0.0033 0.0295 0.0272
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3824 0.5644
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3824 0.5644
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0023 0.0076 0.0057
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0043 0.0509 0.0525
Loa Loa (eye worm) hypothetical protein 0.0076 0.1222 0.1222
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0967 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0295 0.0295
Schistosoma mansoni Smad4 0.0033 0.0295 0.0403
Echinococcus multilocularis Smad4 0.0033 0.0295 0.0294
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0331 0.6757 0.7286
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0543 0.0521
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.0652 0.0652
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.004 0.045 0.0462
Loa Loa (eye worm) TAR-binding protein 0.0196 0.3824 0.3824
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0331 0.6757 0.6757
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0658 0.0687
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0679 0.6949
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0857 0.1237
Brugia malayi Probable ClpP-like protease 0.0076 0.1222 0.1202
Echinococcus granulosus tumor protein p63 0.0335 0.6832 0.7367
Brugia malayi RNA binding protein 0.0196 0.3824 0.381
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0967 0.0967
Schistosoma mansoni protein tyrosine phosphatase 0.0024 0.0094 0.0105
Schistosoma mansoni smad1 5 8 and 0.0033 0.0295 0.0403
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0967 1
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.0652 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0023 0.0023
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0857 1
Loa Loa (eye worm) transcription factor SMAD2 0.0481 1 1
Loa Loa (eye worm) Smad1 0.0033 0.0295 0.0295
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.4535 0.4882
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.0652 0.0934
Loa Loa (eye worm) protein-tyrosine phosphatase 0.002 0.0023 0.0023
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0295 0.0294
Loa Loa (eye worm) protein-tyrosine phosphatase 1 0.002 0.0023 0.0023
Schistosoma mansoni smad 0.0033 0.0295 0.0403
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0679 0.4938
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0967 0.1021
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.0652 0.6661
Echinococcus granulosus mitogen activated protein kinase 3 0.0049 0.0652 0.068
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0023 0.0076 0.0057
Loa Loa (eye worm) hypothetical protein 0.002 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0229 0.4535 0.4535

Activities

Activity type Activity value Assay description Source Reference
Ratio (binding) = 0.145 Activation of human recombinant glucokinase expressed in Escherichia coli coexpressing G6PDH at 10 uM using 5 mM glucose measured as ratio of enzyme activation in compound treated to Ro-28-1675 by G6PDH coupled continuous spectrophotometric assay LITERATURE. 21813277
Ratio (binding) = 0.214 Activation of human recombinant glucokinase expressed in Escherichia coli coexpressing G6PDH at 10 uM using 5 mM glucose measured as ratio of enzyme activation in compound treated to Ro-28-1675 by G6PDH coupled continuous spectrophotometric assay ChEMBL. 21813277
Ratio (binding) = 1.26 Activation of human recombinant glucokinase expressed in Escherichia coli coexpressing G6PDH at 10 uM using 20 mM glucose measured as ratio of enzyme activation in treated to untreated control by G6PDH coupled continuous spectrophotometric assay ChEMBL. 21813277
Ratio (binding) = 1.57 Activation of human recombinant glucokinase expressed in Escherichia coli coexpressing G6PDH at 10 uM using 5 mM glucose measured as ratio of enzyme activation in treated to untreated control by G6PDH coupled continuous spectrophotometric assay ChEMBL. 21813277

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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