Detailed information for compound 285699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.768 | Formula: C17H16ClNO
  • H donors: 2 H acceptors: 1 LogP: 2.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC12NC(c3c2cccc3)(Cl)Cc2c1cccc2
  • InChi: 1S/C17H16ClNO/c18-17-11-12-5-1-2-6-13(12)16(19-17,9-10-20)14-7-3-4-8-15(14)17/h1-8,19-20H,9-11H2
  • InChiKey: ZWRILTPIEXZOMR-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
Onchocerca volvulus 0.0032 0.0567 0.0067
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.0695 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0093 0.2327 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1149 0.1711
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.1001 0.1447
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0108 0.2775 0.2775
Trypanosoma cruzi ISWI complex protein 0.0031 0.0531 0.7643
Schistosoma mansoni hypothetical protein 0.0048 0.104 0.1084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0917 0.0917
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0026 0.0026
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0073 0.1744 0.1744
Brugia malayi Melibiase family protein 0.0072 0.1727 0.2642
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0023 0.03 0.1291
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.0709 0.0709
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0.03 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0917 0.0956
Brugia malayi Pre-SET motif family protein 0.0032 0.0567 0.0867
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0034 0.0634 0.0634
Onchocerca volvulus 0.0052 0.1149 0.0977
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0917 0.0956
Brugia malayi hypothetical protein 0.0025 0.0359 0.0549
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.0759 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0067 0.157 0.157
Onchocerca volvulus 0.0048 0.104 0.0807
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0.03 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0047 0.1008 0.1008
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.6538 0.6538
Leishmania major hypothetical protein, conserved 0.0031 0.0531 0.3552
Trypanosoma cruzi ISWI complex protein 0.0031 0.0531 0.7643
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.0695 0.694
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0108 0.2775 0.2892
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0014 0.0026 0.0026
Brugia malayi Bromodomain containing protein 0.0081 0.1986 0.3037
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0092 0.0092
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0567 0.0591
Brugia malayi hypothetical protein 0.0016 0.0101 0.0155
Schistosoma mansoni zinc finger protein 0.0045 0.0936 0.0975
Schistosoma mansoni survival motor neuron protein 0.0048 0.104 0.1084
Brugia malayi PHD-finger family protein 0.0056 0.1249 0.1911
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0083 0.2057 0.8837
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.1495 0.1495
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.1001 0.1447
Loa Loa (eye worm) hypothetical protein 0.0086 0.2129 0.3219
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.1558 0.1624
Brugia malayi hypothetical protein 0.0237 0.6538 1
Mycobacterium tuberculosis Probable reductase 0.0083 0.2057 0.8837
Echinococcus multilocularis geminin 0.0342 0.9594 0.9594
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0047 0.1008 0.1008
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 0.3955 0.4122
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1088 0.1663
Toxoplasma gondii thioredoxin reductase 0.0037 0.0695 0.2504
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0917 0.0956
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.6037 0.923
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0026 0.0026
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0627 0.0959
Schistosoma mansoni hypothetical protein 0.0031 0.0531 0.0553
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0093 0.2327 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0067 0.157 0.157
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.1495 0.6422
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0092 0.0141
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.1495 0.5387
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.6538 0.6538
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0359 0.473
Echinococcus granulosus histone acetyltransferase KAT2B 0.014 0.3698 0.3698
Loa Loa (eye worm) acetyltransferase 0.0149 0.3955 0.6026
Trypanosoma brucei ISWI complex protein 0.0031 0.0531 0.7643
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0073 0.1744 0.1744
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0083 0.2057 0.8837
Loa Loa (eye worm) glutathione reductase 0.0037 0.0695 0.1013
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0083 0.2057 0.8837
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0567 0.0591
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1495 0.1558
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0092 0.0141
Plasmodium vivax SET domain protein, putative 0.0032 0.0567 0.5665
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0026 0.0026
Schistosoma mansoni hypothetical protein 0.0016 0.0092 0.0096
Brugia malayi Muscleblind-like protein 0.015 0.3994 0.611
Echinococcus granulosus zinc finger protein 0.0045 0.0936 0.0936
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0634 0.0661
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0359 0.517
Echinococcus multilocularis muscleblind protein 1 0.015 0.3994 0.3994
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.1001 0.3608
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.1149 0.1198
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0072 0.1727 0.2496
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 0.3955 0.3955
Trichomonas vaginalis set domain proteins, putative 0.0251 0.692 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.1727 0.2601
Schistosoma mansoni hypothetical protein 0.0342 0.9594 1
Brugia malayi F/Y-rich N-terminus family protein 0.0014 0.005 0.0077
Echinococcus granulosus glutamate receptor 2 0.0014 0.0026 0.0026
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.1001 0.3608
Mycobacterium tuberculosis Probable dehydrogenase 0.0083 0.2057 0.8837
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0567 0.0567
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0359 0.517
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0083 0.2057 0.8837
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0917 0.1403
Schistosoma mansoni hypothetical protein 0.0016 0.0092 0.0096
Brugia malayi Thioredoxin reductase 0.0037 0.0695 0.1063
Schistosoma mansoni cpg binding protein 0.0036 0.0687 0.0716
Echinococcus granulosus methyl CpG binding domain protein 2 0.0034 0.0634 0.0634
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0759 1
Schistosoma mansoni bromodomain containing protein 0.0014 0.0036 0.0038
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.0709 0.0709
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.0695 0.2985
Echinococcus multilocularis tumor protein p63 0.0356 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.3994 0.6088
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0108 0.2775 0.2775
Leishmania major trypanothione reductase 0.0037 0.0695 0.4648
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0917 0.1355
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0108 0.2775 0.2892
Echinococcus multilocularis cpg binding protein 0.0036 0.0687 0.0687
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0524 0.075
Echinococcus multilocularis GPCR, family 2 0.0016 0.0092 0.0092
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0093 0.2327 1
Toxoplasma gondii Alpha-galactosidase 0.0015 0.0076 0.0275
Loa Loa (eye worm) hypothetical protein 0.015 0.3994 0.6088
Schistosoma mansoni hypothetical protein 0.0042 0.0845 0.088
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0026 0.0026
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.0695 0.1013
Leishmania major hypothetical protein, conserved 0.0025 0.0359 0.2403
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0567 0.2044
Loa Loa (eye worm) hypothetical protein 0.0034 0.0627 0.0908
Echinococcus granulosus cpg binding protein 0.0036 0.0687 0.0687
Schistosoma mansoni methyl-cpg binding protein mbd 0.0034 0.0634 0.0661
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.157 0.2358
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.157 0.1636
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1495 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1495 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.1001 0.1001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0917 0.0917
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.0016 0.0092 0.0086
Schistosoma mansoni bromodomain containing protein 0.0133 0.3505 0.3654
Loa Loa (eye worm) bromodomain containing protein 0.0039 0.0773 0.1132
Toxoplasma gondii melibiase subfamily protein 0.0108 0.2775 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0023 0.03 0.201
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0092 0.0092
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0093 0.2327 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0359 0.0496
Echinococcus granulosus GPCR family 2 0.0016 0.0092 0.0092
Echinococcus multilocularis muscleblind protein 0.015 0.3994 0.3994
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0359 0.1295
Schistosoma mansoni hypothetical protein 0.0016 0.0092 0.0096
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0047 0.1008 0.105
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0917 0.0917
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0072 0.1727 0.1801
Chlamydia trachomatis glutamine binding protein 0.0023 0.03 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.1495 1
Brugia malayi CXXC zinc finger family protein 0.0031 0.0524 0.0802
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0359 0.473
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.1495 0.1495
Schistosoma mansoni cpg binding protein 0.0036 0.0687 0.0716
Schistosoma mansoni hypothetical protein 0.0342 0.9594 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0.03 1
Echinococcus granulosus muscleblind protein 0.015 0.3994 0.3994
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0108 0.2775 0.2775
Echinococcus granulosus geminin 0.0342 0.9594 0.9594
Loa Loa (eye worm) hypothetical protein 0.0091 0.2292 0.347
Brugia malayi Pre-SET motif family protein 0.022 0.6037 0.9234
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0108 0.2775 0.2892
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0026 0.0026
Plasmodium falciparum thioredoxin reductase 0.0037 0.0695 0.9149
Schistosoma mansoni cpg binding protein 0.0031 0.0524 0.0546
Loa Loa (eye worm) PHD-finger family protein 0.0042 0.0845 0.1243
Schistosoma mansoni glutamate receptor NMDA 0.0014 0.0026 0.0027
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1088 0.1617
Plasmodium vivax glutathione reductase, putative 0.0037 0.0695 0.694
Toxoplasma gondii histone lysine methyltransferase SET1 0.0068 0.1598 0.5759
Loa Loa (eye worm) hypothetical protein 0.005 0.1088 0.1617
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.157 0.1636
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1088 0.1663
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0126 0.3295 0.3295
Brugia malayi glutathione reductase 0.0037 0.0695 0.1063
Trypanosoma brucei trypanothione reductase 0.0037 0.0695 1
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0561 0.0561
Plasmodium falciparum glutathione reductase 0.0037 0.0695 0.9149
Echinococcus multilocularis zinc finger protein 0.0045 0.0936 0.0936
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.0759 0.5
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.1001 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0359 0.3588
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0561 0.0561
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0359 0.517
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0092 0.0086
Schistosoma mansoni hypothetical protein 0.0016 0.0092 0.0096
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0108 0.2775 0.2892
Brugia malayi acetyltransferase, GNAT family protein 0.0149 0.3955 0.6049
Schistosoma mansoni zinc finger protein 0.0031 0.0531 0.0553
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0014 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0143 0.3789 0.5772
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0917 0.0917
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0514 0.0514
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.1495 0.1558
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0014 0.0026 0.0026
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0126 0.3295 0.3295
Loa Loa (eye worm) hypothetical protein 0.0237 0.6538 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0561 0.0561
Brugia malayi Bromodomain containing protein 0.0157 0.4194 0.6415
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0092 0.0092
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.104 0.1591
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.1495 1
Onchocerca volvulus 0.0251 0.692 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0015 0.0076 0.008
Schistosoma mansoni hypothetical protein 0.0034 0.0627 0.0653
Loa Loa (eye worm) hypothetical protein 0.0078 0.1887 0.2847
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0072 0.1727 0.1801
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0014 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.28 uM Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand ChEMBL. 1688947
Ki (binding) = 0.28 uM Inhibition of N-methyl-D-aspartate glutamate receptor (NMDA receptor) from homogenized rat brain membrane, using [3H]-MK-801 as a radioligand ChEMBL. 1688947

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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