Detailed information for compound 1766013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.479 | Formula: C20H21N5OS
  • H donors: 2 H acceptors: 1 LogP: 2.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)Cc1nc2cc(sc2c(=O)[nH]1)c1c[nH]c2c1cccc2
  • InChi: 1S/C20H21N5OS/c1-24-6-8-25(9-7-24)12-18-22-16-10-17(27-19(16)20(26)23-18)14-11-21-15-5-3-2-4-13(14)15/h2-5,10-11,21H,6-9,12H2,1H3,(H,22,23,26)
  • InChiKey: TZSVHEYGRIQVJJ-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
Trichomonas vaginalis chromobox protein, putative 0.0034 0.0094 0.0879
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.1445 0.6868 0.969
Loa Loa (eye worm) jmjC domain-containing protein 0.005 0.0173 0.0282
Echinococcus multilocularis nmda type glutamate receptor 0.1429 0.6793 0.9584
Brugia malayi hypothetical protein 0.0155 0.0674 0.105
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0025 0.005 0.0038
Echinococcus multilocularis glutamate receptor 2 0.129 0.6126 0.8642
Schistosoma mansoni protein kinase 0.0155 0.0674 0.0663
Echinococcus granulosus fetal alzheimer antigen falz 0.0019 0.0025 0.0027
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0029 0.0071 0.0091
Loa Loa (eye worm) hypothetical protein 0.0036 0.0103 0.0168
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0049 0.0166 0.0226
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0777 0.3662 0.5162
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.097 0.4586 0.6467
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0115 0.0484 1
Schistosoma mansoni cpg binding protein 0.0026 0.0056 0.0045
Echinococcus granulosus glutamate receptor 2 0.1445 0.6868 0.969
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.005 0.0173 0.0161
Brugia malayi jmjC domain containing protein 0.0047 0.0159 0.0205
Brugia malayi metabotropic glutamate receptor type 2 0.0155 0.0674 0.105
Toxoplasma gondii histone lysine methyltransferase SET1 0.0047 0.0155 0.9059
Loa Loa (eye worm) glutamate receptor 2 0.0815 0.3844 0.6275
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.1445 0.6868 0.969
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0155 0.0674 0.0943
Echinococcus granulosus metabotropic glutamate receptor 5 0.0155 0.0674 0.0943
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Echinococcus multilocularis glutamate receptor 2 0.1143 0.5421 0.7646
Echinococcus multilocularis dnaJ subfamily B 0.0329 0.1513 0.2128
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0049 0.0166 0.0226
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0039 0.0355
Schistosoma mansoni hypothetical protein 0.0136 0.0587 0.0576
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0049 0.0169 0.023
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0155 0.0674 0.11
Trichomonas vaginalis set domain proteins, putative 0.0191 0.085 0.8004
Echinococcus granulosus atrial natriuretic peptide receptor 0.0155 0.0674 0.0943
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0083 0.0771
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0302 0.1379 0.1939
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0302 0.1379 0.1939
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Onchocerca volvulus 0.0025 0.005 0.0091
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0155 0.0674 0.0943
Plasmodium vivax SET domain protein, putative 0.0025 0.005 0.5
Trypanosoma cruzi extracellular receptor, putative 0.0155 0.0674 0.5
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0155 0.0674 0.782
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0115 0.0484 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Echinococcus granulosus lysine specific demethylase 5A 0.005 0.0173 0.0235
Leishmania major extracellular receptor, putative 0.0155 0.0674 1
Toxoplasma gondii aldehyde dehydrogenase 0.0049 0.0166 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.005 0.0173 0.0161
Loa Loa (eye worm) glutamate receptor 1 0.129 0.6126 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.008 0.0131
Brugia malayi Bromodomain containing protein 0.0062 0.0228 0.0318
Echinococcus multilocularis cpg binding protein 0.0026 0.0056 0.0071
Loa Loa (eye worm) hypothetical protein 0.0025 0.005 0.0082
Echinococcus granulosus histone lysine methyltransferase setb 0.0038 0.0115 0.0154
Echinococcus multilocularis NMDA receptor 0.0302 0.1379 0.1939
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.097 0.4586 0.6467
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0155 0.0674 0.11
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0019 0.0025 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0083 0.0771
Brugia malayi Glutamate receptor 2 precursor 0.129 0.6126 1
Loa Loa (eye worm) glutamate receptor 0.0155 0.0674 0.11
Brugia malayi CXXC zinc finger family protein 0.0023 0.0043 0.0014
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.0166 0.0155
Echinococcus granulosus nmda type glutamate receptor 0.1429 0.6793 0.9584
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0115 0.0104
Loa Loa (eye worm) hypothetical protein 0.0475 0.2214 0.3614
Echinococcus multilocularis glutamate receptor 4 0.0475 0.2214 0.3118
Schistosoma mansoni metabotropic glutamate receptor 0.0155 0.0674 0.0663
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0168 0.0739 0.1206
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Schistosoma mansoni metabotropic glutamate receptor 0.0155 0.0674 0.0663
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0029 0.0071 0.0091
Giardia lamblia Fructose-bisphosphate aldolase 0.0235 0.1062 0.5
Schistosoma mansoni hypothetical protein 0.0302 0.1379 0.137
Schistosoma mansoni hypothetical protein 0.0329 0.1513 0.1503
Echinococcus granulosus geminin 0.0136 0.0587 0.082
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0302 0.1379 0.1939
Onchocerca volvulus 0.0034 0.0094 0.063
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0155 0.0674 0.11
Brugia malayi Glutamate receptor 1 precursor 0.129 0.6126 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.097 0.4586 0.6467
Echinococcus multilocularis geminin 0.0136 0.0587 0.082
Brugia malayi Heterochromatin protein 1 0.0056 0.0201 0.0274
Loa Loa (eye worm) hypothetical protein 0.0038 0.0115 0.0188
Echinococcus granulosus glutamate receptor 2 0.1143 0.5421 0.7646
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.097 0.4586 0.6467
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0038 0.0115 0.0154
Echinococcus granulosus chromobox protein 1 0.0056 0.0201 0.0275
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Schistosoma mansoni aldehyde dehydrogenase 0.0049 0.0166 0.0155
Echinococcus multilocularis glutamate receptor 2 0.1445 0.6868 0.969
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.1491 0.7088 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.005 0.0171 0.016
Echinococcus granulosus metabotropic glutamate receptor 2 0.0155 0.0674 0.0943
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.097 0.4586 0.6467
Brugia malayi Bromodomain containing protein 0.0031 0.008 0.0075
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0047 0.0159 0.0216
Echinococcus granulosus glutamate receptor 1 0.0475 0.2214 0.3118
Schistosoma mansoni bromodomain containing protein 0.0052 0.0183 0.0171
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0302 0.1379 0.1939
Brugia malayi Guanylyl cyclase protein 23 0.0155 0.0674 0.105
Schistosoma mansoni glutamate receptor AMPA 0.0815 0.3844 0.3837
Schistosoma mansoni jumonji domain containing protein 0.0047 0.0159 0.0148
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0115 0.0484 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0023 0.0043 0.007
Schistosoma mansoni chromobox protein 0.0056 0.0201 0.019
Schistosoma mansoni cpg binding protein 0.0026 0.0056 0.0045
Brugia malayi Pre-SET motif family protein 0.0025 0.005 0.0025
Echinococcus granulosus nmda type glutamate receptor 0.1282 0.6088 0.8588
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.097 0.4586 0.6467
Schistosoma mansoni glutamate receptor NMDA 0.1491 0.7088 0.7085
Echinococcus granulosus glutamate NMDA receptor subunit 0.1491 0.7088 1
Echinococcus multilocularis zinc finger protein 0.0017 0.0014 0.0011
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0049 0.0169 0.023
Onchocerca volvulus 0.0155 0.0674 0.782
Loa Loa (eye worm) RGC/RGC protein kinase 0.0155 0.0674 0.11
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Brugia malayi Receptor family ligand binding region containing protein 0.0155 0.0674 0.105
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Loa Loa (eye worm) hypothetical protein 0.0475 0.2214 0.3614
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0031 0.0083 0.0495
Schistosoma mansoni glutamate receptor kainate 0.0815 0.3844 0.3837
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0034 0.0094 0.0637
Brugia malayi chromobox protein homolog 3 0.0031 0.0083 0.0079
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0023 0.0043 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.0039 0.0355
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0235 0.1062 1
Trichomonas vaginalis chromobox protein, putative 0.0056 0.0201 0.1887
Echinococcus granulosus tyrosine kinase 0.0155 0.0674 0.0943
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0302 0.1379 0.1939
Schistosoma mansoni chromobox protein 0.0056 0.0201 0.019
Echinococcus granulosus glutamate receptor NMDA 0.1128 0.5346 0.754
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0047 0.0159 0.0216
Echinococcus multilocularis lysine specific demethylase 5A 0.0047 0.0159 0.0216
Loa Loa (eye worm) RGC/RGC protein kinase 0.0155 0.0674 0.11
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0038 0.0115 0.0104
Schistosoma mansoni zinc finger protein 0.0017 0.0014 0.0002
Trichomonas vaginalis chromobox protein, putative 0.0034 0.0094 0.0879
Brugia malayi Receptor family ligand binding region containing protein 0.0155 0.0674 0.105
Brugia malayi Metabotropic glutamate receptor precursor. 0.0155 0.0674 0.105
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0302 0.1379 0.1939
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Onchocerca volvulus 0.0191 0.085 1
Schistosoma mansoni tyrosine kinase 0.0155 0.0674 0.0663
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0155 0.0674 0.0943
Trichomonas vaginalis chromobox protein, putative 0.0056 0.0201 0.1887
Onchocerca volvulus 0.0155 0.0674 0.782
Loa Loa (eye worm) hypothetical protein 0.0475 0.2214 0.3614
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0019 0.0025 0.0027
Echinococcus granulosus glutamate receptor 4 0.0475 0.2214 0.3118
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Schistosoma mansoni glutamate receptor kainate 0.0815 0.3844 0.3837
Echinococcus granulosus chromobox protein 1 0.0056 0.0201 0.0275
Echinococcus multilocularis receptor type guanylyl cyclase 0.0155 0.0674 0.0943
Schistosoma mansoni glutamate receptor AMPA 0.0815 0.3844 0.3837
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0025 0.005 0.0061
Loa Loa (eye worm) heterochromatin protein 1 0.0056 0.0201 0.0328
Echinococcus multilocularis chromobox protein 1 0.0056 0.0201 0.0275
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0155 0.0674 0.105
Schistosoma mansoni glutamate receptor kainate 0.0815 0.3844 0.3837
Echinococcus multilocularis tyrosine kinase 0.0155 0.0674 0.0943
Echinococcus granulosus receptor type guanylyl cyclase 0.0155 0.0674 0.0943
Brugia malayi Pre-SET motif family protein 0.0168 0.0739 0.1156
Schistosoma mansoni ATP-binding cassette transporter 0.0815 0.3844 0.3837
Loa Loa (eye worm) RGC/RGC protein kinase 0.0155 0.0674 0.11
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0235 0.1062 1
Echinococcus multilocularis nmda type glutamate receptor 0.1282 0.6088 0.8588
Loa Loa (eye worm) hypothetical protein 0.0155 0.0674 0.11
Echinococcus granulosus glutamate receptor subunit protein glur 0.0777 0.3662 0.5162
Schistosoma mansoni cpg binding protein 0.0023 0.0043 0.0031
Echinococcus multilocularis chromobox protein 1 0.0056 0.0201 0.0275
Brugia malayi jmjC domain containing protein 0.005 0.0173 0.0227
Echinococcus granulosus cpg binding protein 0.0026 0.0056 0.0071
Schistosoma mansoni hypothetical protein 0.0136 0.0587 0.0576
Echinococcus granulosus dnaJ subfamily B 0.0329 0.1513 0.2128
Treponema pallidum fructose-bisphosphate aldolase 0.0235 0.1062 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0205 0.0335
Loa Loa (eye worm) PHD-finger family protein 0.0017 0.0011 0.0019
Echinococcus multilocularis glutamate receptor NMDA 0.1128 0.5346 0.754
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0235 0.1062 1
Schistosoma mansoni tyrosine kinase 0.0155 0.0674 0.0663
Echinococcus granulosus zinc finger protein 0.0017 0.0014 0.0011
Loa Loa (eye worm) hypothetical protein 0.0031 0.0083 0.0135
Loa Loa (eye worm) hypothetical protein 0.0033 0.0089 0.0146
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0094 0.0082

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 3.9 % Inhibition of human recombinant VEGFR2 at 200 uM ChEMBL. 23583911

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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