Detailed information for compound 347885

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 314.789 | Formula: C17H17ClN3O-
  • H donors: 2 H acceptors: 0 LogP: 3.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C/N=C(/c1cc2c([nH]1)cccc2)\N.[Cl-]
  • InChi: 1S/C17H17N3O.ClH/c1-21-16-9-5-3-7-13(16)11-19-17(18)15-10-12-6-2-4-8-14(12)20-15;/h2-10,20H,11H2,1H3,(H2,18,19);1H/p-1
  • InChiKey: WHXLZMYFCSRXQL-UHFFFAOYSA-M  

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 0.0071 0.1115 0.2345
Brugia malayi Pre-SET motif family protein 0.0033 0.0223 0.0463
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0314 0.0427
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0071 0.1115 0.1115
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.1115 0.4566
Loa Loa (eye worm) hypothetical protein 0.0049 0.0608 0.1275
Loa Loa (eye worm) hypothetical protein 0.0128 0.2438 0.5136
Loa Loa (eye worm) hypothetical protein 0.0071 0.1115 0.2345
Leishmania major pantothenate kinase subunit, putative 0.0024 0.0026 0.009
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0003
Trichomonas vaginalis ap endonuclease, putative 0.0115 0.2129 0.3887
Loa Loa (eye worm) hypothetical protein 0.0071 0.1115 0.2345
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0115 0.2129 0.4555
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0005 0.0011
Schistosoma mansoni hypothetical protein 0.0057 0.0799 0.2099
Plasmodium vivax hypothetical protein, conserved 0.0071 0.1115 0.2379
Trypanosoma brucei PAB1-binding protein , putative 0.0128 0.2438 1
Entamoeba histolytica hypothetical protein 0.0037 0.0314 0.1458
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1115 0.2032
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0005 0.0006
Brugia malayi intermediate filament protein 0.0026 0.0079 0.0159
Schistosoma mansoni ap endonuclease 0.0115 0.2129 0.561
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0349 0.0474
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0005 0.0005
Brugia malayi beta-lactamase family protein 0.0071 0.1115 0.2345
Toxoplasma gondii hypothetical protein 0.0224 0.4674 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.3792 0.5215
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0005 0.0005
Toxoplasma gondii ABC1 family protein 0.0071 0.1115 0.2379
Loa Loa (eye worm) hypothetical protein 0.0026 0.0079 0.0159
Loa Loa (eye worm) hypothetical protein 0.0147 0.2868 0.6044
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0005 0.0011
Treponema pallidum hypothetical protein 0.0023 0.0004 0.0009
Mycobacterium ulcerans hypothetical protein 0.0071 0.1115 0.2386
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0071 0.1115 0.2386
Schistosoma mansoni ap endonuclease 0.0115 0.2129 0.561
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0846 0.181
Plasmodium vivax peptide deformylase, putative 0.0224 0.4674 1
Mycobacterium tuberculosis Conserved protein 0.0071 0.1115 0.1115
Schistosoma mansoni lamin 0.0026 0.0079 0.0199
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0115 0.2129 0.2926
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0314 0.0818
Leishmania major hypothetical protein, conserved 0.0071 0.1115 0.4566
Schistosoma mansoni lamin 0.0026 0.0079 0.0199
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0057 0.0799 0.1095
Mycobacterium tuberculosis Conserved protein 0.0071 0.1115 0.1115
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0846 0.0846
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0846 0.181
Mycobacterium tuberculosis Probable esterase LipL 0.0071 0.1115 0.1115
Brugia malayi hypothetical protein 0.0128 0.2438 0.5136
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0223 0.0302
Echinococcus granulosus lamin 0.0026 0.0079 0.0104
Loa Loa (eye worm) hypothetical protein 0.0071 0.1115 0.2345
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0115 0.2129 0.8732
Onchocerca volvulus 0.0026 0.0079 0.0138
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0005 0.0006
Echinococcus multilocularis lamin 0.0026 0.0079 0.0104
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0314 0.0427
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0071 0.1115 0.2345
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0079 0.0159
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0003
Brugia malayi Cytochrome P450 family protein 0.0025 0.004 0.0076
Echinococcus multilocularis beta LACTamase domain containing family member 0.0071 0.1115 0.153
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0349 0.0474
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0115 0.2129 0.455
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0071 0.1115 0.1115
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1115 0.2934
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0224 0.4674 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.0079 0.0199
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1115 0.2032
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0005 0.0005
Mycobacterium ulcerans lipase LipD 0.0071 0.1115 0.2386
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0991 0.1358
Chlamydia trachomatis peptide deformylase 0.0224 0.4674 1
Trichomonas vaginalis esterase, putative 0.0071 0.1115 0.2032
Schistosoma mansoni hypothetical protein 0.017 0.3402 0.8969
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0005 0.0011
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0071 0.1115 0.2934
Leishmania major hypothetical protein, conserved 0.0128 0.2438 1
Toxoplasma gondii LsmAD domain-containing protein 0.0128 0.2438 0.5211
Loa Loa (eye worm) hypothetical protein 0.0071 0.1115 0.2345
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0208 0.0281
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0224 0.4674 0.4674
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0846 0.181
Echinococcus granulosus intermediate filament protein 0.0026 0.0079 0.0104
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.004 0.0076
Onchocerca volvulus 0.0071 0.1115 0.2032
Brugia malayi beta-lactamase 0.0071 0.1115 0.2345
Plasmodium vivax SET domain protein, putative 0.0033 0.0223 0.0469
Schistosoma mansoni hypothetical protein 0.0037 0.0314 0.0818
Trypanosoma brucei hypothetical protein, conserved 0.0071 0.1115 0.4566
Schistosoma mansoni hypothetical protein 0.017 0.3402 0.8969
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0115 0.2129 0.455
Loa Loa (eye worm) hypothetical protein 0.0023 0.0005 0.0003
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1115 0.2032
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0991 0.1358
Onchocerca volvulus 0.0049 0.0608 0.1105
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0071 0.1115 0.2345
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.2438 0.5211
Entamoeba histolytica hypothetical protein 0.0037 0.0314 0.1458
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0991 0.2082
Entamoeba histolytica hypothetical protein 0.0037 0.0314 0.1458
Plasmodium falciparum peptide deformylase 0.0224 0.4674 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0846 0.2223
Trichomonas vaginalis D-aminoacylase, putative 0.0071 0.1115 0.2032
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0079 0.0159
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0005 0.0005
Mycobacterium ulcerans beta-lactamase 0.0071 0.1115 0.2386
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.3792 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0223 0.0463
Treponema pallidum polypeptide deformylase (def) 0.0224 0.4674 1
Echinococcus granulosus geminin 0.017 0.3402 0.4678
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0846 0.1159
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0005 0.0005
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0115 0.2129 0.2926
Echinococcus granulosus beta LACTamase domain containing family member 0.0071 0.1115 0.153
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0846 0.346
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0223 0.0579
Loa Loa (eye worm) beta-lactamase 0.0071 0.1115 0.2345
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 0.3792 0.5215
Onchocerca volvulus 0.0026 0.0079 0.0138
Echinococcus multilocularis musashi 0.0026 0.0079 0.0104
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0991 0.4054
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0991 0.2604
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0005 0.0003
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0005 0.0011
Onchocerca volvulus 0.0023 0.0005 0.0002
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0005 0.0011
Mycobacterium tuberculosis Conserved protein 0.0071 0.1115 0.1115
Trypanosoma cruzi pantothenate kinase subunit, putative 0.0024 0.0026 0.009
Echinococcus multilocularis geminin 0.017 0.3402 0.4678
Trichomonas vaginalis ap endonuclease, putative 0.0115 0.2129 0.3887
Mycobacterium ulcerans hypothetical protein 0.0023 0.0005 0.0011
Onchocerca volvulus 0.0033 0.0223 0.0401
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0223 0.0469
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0223 0.0302
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.3792 0.5215
Mycobacterium ulcerans peptide deformylase 0.0224 0.4674 1
Mycobacterium leprae Probable lipase LipE 0.0071 0.1115 0.2377
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.0991 0.4642
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0846 0.2223
Entamoeba histolytica hypothetical protein 0.0037 0.0314 0.1458
Mycobacterium tuberculosis Probable lipase LipD 0.0071 0.1115 0.1115
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0005 0.0003
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0208 0.0281
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0005 0.0011
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0086 0.1454 0.5957
Trichomonas vaginalis set domain proteins, putative 0.0259 0.5471 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0224 0.4674 1
Echinococcus granulosus tumor protein p63 0.0336 0.7268 1
Toxoplasma gondii exonuclease III APE 0.0115 0.2129 0.455
Onchocerca volvulus 0.0259 0.5471 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0186 0.3792 0.7994
Plasmodium vivax ataxin-2 like protein, putative 0.0128 0.2438 0.5211
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0071 0.1115 0.1115
Brugia malayi hypothetical protein 0.0147 0.2868 0.6044
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0196 0.0263
Trichomonas vaginalis penicillin-binding protein, putative 0.0071 0.1115 0.2032
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0115 0.2129 0.8732
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0223 0.0579
Mycobacterium leprae conserved hypothetical protein 0.0071 0.1115 0.2377
Trypanosoma cruzi Peptide deformylase 2, putative 0.0086 0.1454 0.5957
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0079 0.0159
Mycobacterium tuberculosis Probable lipase LipE 0.0071 0.1115 0.1115
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.2438 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0115 0.2129 1
Brugia malayi Pre-SET motif family protein 0.0227 0.4742 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1115 0.2345
Loa Loa (eye worm) hypothetical protein 0.0026 0.0068 0.0135
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0005 0.0011
Mycobacterium ulcerans esterase/lipase LipP 0.0071 0.1115 0.2386
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0115 0.2129 0.4485
Onchocerca volvulus 0.0071 0.1115 0.2032
Brugia malayi beta-lactamase family protein 0.0071 0.1115 0.2345
Onchocerca volvulus 0.0147 0.2868 0.5238
Echinococcus granulosus lamin dm0 0.0026 0.0079 0.0104
Trypanosoma cruzi hypothetical protein, conserved 0.0071 0.1115 0.4566
Plasmodium falciparum ataxin-2 like protein, putative 0.0128 0.2438 0.5211
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0991 0.4054
Mycobacterium tuberculosis Probable hydrolase 0.0071 0.1115 0.1115
Mycobacterium tuberculosis Probable exported protein 0.0023 0.0004 0.0004
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0846 0.1159
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0991 0.4054
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0223 0.0579
Brugia malayi hypothetical protein 0.0083 0.1385 0.2914
Onchocerca volvulus 0.0071 0.1115 0.2032
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0115 0.2129 0.2129
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0115 0.2129 0.8732
Trypanosoma cruzi Peptide deformylase 2, putative 0.0086 0.1454 0.5957
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0005 0.0006
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0086 0.1454 0.5957
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0991 0.4054
Echinococcus multilocularis lamin dm0 0.0026 0.0079 0.0104
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0057 0.0799 0.1095
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0223 0.0302
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0227 0.4742 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0846 0.1803
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0991 0.2082
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0005 0.0003
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0608 0.1595
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.3792 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 0.3792 0.5215
Brugia malayi exodeoxyribonuclease III family protein 0.0115 0.2129 0.4485
Trypanosoma cruzi PAB1-binding protein , putative 0.0128 0.2438 1
Trypanosoma brucei Polypeptide deformylase 1 0.0086 0.1454 0.5957
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0223 0.0579
Echinococcus multilocularis tumor protein p63 0.0336 0.7268 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0115 0.2129 0.8732
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0115 0.2129 1
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0208 0.0281
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 0.3792 1
Brugia malayi hypothetical protein 0.0037 0.0314 0.0654
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0186 0.3792 0.7994
Treponema pallidum exodeoxyribonuclease (exoA) 0.0115 0.2129 0.4555
Leishmania major polypeptide deformylase-like protein, putative 0.0086 0.1454 0.5957
Trypanosoma brucei Peptide deformylase 2 0.0086 0.1454 0.5957

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 15 mg kg-1 Oral efficacy in mice formalin test ChEMBL. 16213709
IC50 (functional) = 35 nM Inhibition of NMDA-evoked intracellular calcium increase in rat cortical cells ChEMBL. 16213709

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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