Detailed information for compound 1050893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.797 | Formula: C17H18ClN3O
  • H donors: 2 H acceptors: 0 LogP: 3.8 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
  • InChiKey: WHXLZMYFCSRXQL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References

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

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

No literature references available for this target.

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