Detailed information for compound 210250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 147.626 | Formula: C6H12ClN2-
  • H donors: 1 H acceptors: 0 LogP: 0.71 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1CN=C(C1)N.[Cl-]
  • InChi: 1S/C6H12N2.ClH/c1-2-5-3-6(7)8-4-5;/h5H,2-4H2,1H3,(H2,7,8);1H/p-1
  • InChiKey: FPPOUWBAWOILPS-UHFFFAOYSA-M  


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
Schistosoma mansoni methyl-cpg binding protein mbd 0.0074 0.0907 0.1318
Onchocerca volvulus 0.0041 0.0244 0.0207
Loa Loa (eye worm) hypothetical protein 0.0141 0.2239 0.2569
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0037 0.0159 0.0212
Onchocerca volvulus 0.0041 0.0244 0.0207
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0528 0.0727
Brugia malayi FAD binding domain containing protein 0.0037 0.0159 0.0182
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0244 0.028
Schistosoma mansoni DNA topoisomerase type I 0.0368 0.678 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.068 0.0952
Brugia malayi mbt repeat family protein 0.0055 0.0528 0.0605
Echinococcus granulosus fetal alzheimer antigen falz 0.0098 0.1383 0.1994
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.2339 0.3435
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.068 0.0952
Brugia malayi flavodoxin family protein 0.0059 0.0611 0.07
Giardia lamblia Hypothetical protein 0.0052 0.0476 1
Schistosoma mansoni DNA topoisomerase type I 0.0276 0.4934 0.727
Brugia malayi Bromodomain containing protein 0.0166 0.2747 0.3152
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.0331 0.0435
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.0611 0.1238
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.0331 0.038
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0098 0.1383 0.1994
Plasmodium vivax hypothetical protein, conserved 0.003 0.0038 0.0056
Loa Loa (eye worm) hypothetical protein 0.0041 0.0244 0.028
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0067 0.0762 0.1074
Brugia malayi jmjC domain containing protein 0.01 0.142 0.163
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0059 0.0611 0.0849
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0059 0.0611 0.0849
Plasmodium vivax SET domain protein, putative 0.0067 0.0762 0.1124
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0016 0.0023
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0038 0.0043
Echinococcus granulosus methyl CpG binding domain protein 2 0.0074 0.0907 0.1289
Schistosoma mansoni hypothetical protein 0.0357 0.6545 0.9652
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.01 0.142 0.2051
Trypanosoma brucei ISWI complex protein 0.0066 0.0755 0.1531
Leishmania major p450 reductase, putative 0.0059 0.0611 0.1238
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.0762 0.1103
Leishmania major DNA topoisomerase type IB small subunit 0.0093 0.1277 0.2589
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0528 0.0757
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0528 0.0727
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0038 0.0056
Loa Loa (eye worm) FAD binding domain-containing protein 0.0059 0.0611 0.07
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.2339 0.3435
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0244 0.0495
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0528 0.0757
Schistosoma mansoni methyl-cpg binding protein mbd 0.0074 0.0907 0.1318
Mycobacterium leprae conserved hypothetical protein 0.0041 0.0244 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.2339 0.3413
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0528 0.0492
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0217 0.3756 0.5514
Loa Loa (eye worm) hypothetical protein 0.0041 0.0244 0.028
Loa Loa (eye worm) hypothetical protein 0.0063 0.068 0.078
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0059 0.0611 0.0849
Schistosoma mansoni cytochrome P450 reductase 0.0059 0.0611 0.0879
Loa Loa (eye worm) hypothetical protein 0.0059 0.0611 0.07
Echinococcus multilocularis peregrin 0.0041 0.0243 0.0304
Loa Loa (eye worm) MBCTL1 0.0063 0.068 0.078
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0052 0.0476 0.0238
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0156 0.2542 0.3714
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0064 0.0713 0.1002
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.2339 0.3413
Onchocerca volvulus 0.0067 0.0762 0.0727
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0217 0.3756 0.5514
Schistosoma mansoni hypothetical protein 0.0357 0.6545 0.9652
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0466 0.8717 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0059 0.0611 0.1238
Plasmodium falciparum nitric oxide synthase, putative 0.0059 0.0611 0.09
Loa Loa (eye worm) hypothetical protein 0.0041 0.0244 0.028
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0244 0.036
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0141 0.2239 0.3265
Echinococcus granulosus methionine synthase reductase 0.0037 0.0159 0.018
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0528 0.0727
Trypanosoma cruzi ISWI complex protein 0.0066 0.0755 0.1531
Loa Loa (eye worm) hypothetical protein 0.0177 0.2958 0.3394
Echinococcus multilocularis jumonji domain containing protein 0.0042 0.0276 0.0353
Brugia malayi mbt repeat family protein 0.0055 0.0528 0.0605
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0067 0.0762 0.1103
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0331 0.0466
Loa Loa (eye worm) hypothetical protein 0.0041 0.0244 0.028
Entamoeba histolytica hypothetical protein 0.0038 0.0191 0.5
Leishmania major hypothetical protein, conserved 0.0041 0.0244 0.0495
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.0166 0.019
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0191 0.0259
Entamoeba histolytica hypothetical protein 0.0038 0.0191 0.5
Brugia malayi DNA topoisomerase I 0.0368 0.678 0.7778
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0259 0.4601 0.6767
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.068 0.0952
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0067 0.0762 0.1124
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0038 0.0056
Brugia malayi FAD binding domain containing protein 0.0059 0.0611 0.07
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0059 0.0611 0.1238
Loa Loa (eye worm) hypothetical protein 0.0041 0.0244 0.028
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0059 0.0611 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0141 0.2239 0.3287
Schistosoma mansoni hypothetical protein 0.0334 0.6103 0.8998
Brugia malayi MH2 domain containing protein 0.0138 0.2177 0.2498
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0146 0.2339 0.2684
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.068 0.0952
Echinococcus granulosus histone lysine methyltransferase setb 0.0141 0.2239 0.3265
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0528 0.0757
Schistosoma mansoni hypothetical protein 0.009 0.1217 0.1776
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0528 0.0727
Leishmania major DNA topoisomerase IB, large subunit 0.0276 0.4934 1
Plasmodium falciparum phd finger protein, putative 0.003 0.0038 0.0056
Brugia malayi Pre-SET motif family protein 0.0466 0.8717 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0261 0.4631 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0244 0.0306
Schistosoma mansoni DNA topoisomerase type I 0.0276 0.4934 0.727
Echinococcus multilocularis DNA topoisomerase 1 0.0368 0.678 1
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0528 0.0605
Brugia malayi Bromodomain containing protein 0.0041 0.0243 0.0279
Echinococcus granulosus geminin 0.0357 0.6545 0.9651
Echinococcus granulosus peregrin 0.0041 0.0243 0.0304
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0.0016 0.0023
Echinococcus granulosus DNA topoisomerase 1 0.0368 0.678 1
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0244 0.0495
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0074 0.0907 0.1289
Schistosoma mansoni jumonji domain containing protein 0.0079 0.1011 0.1472
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.003 0.0038 0.0032
Brugia malayi Pre-SET motif family protein 0.0067 0.0762 0.0874
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.0611 0.1238
Trypanosoma cruzi ISWI complex protein 0.0066 0.0755 0.1531
Schistosoma mansoni bromodomain containing protein 0.0275 0.4911 0.7236
Brugia malayi jmjC domain containing protein 0.0045 0.0331 0.038
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.068 0.0981
Loa Loa (eye worm) hypothetical protein 0.0052 0.0472 0.0541
Leishmania major hypothetical protein, conserved 0.0066 0.0755 0.1531
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0276 0.4934 1
Echinococcus granulosus zinc finger protein 0.0085 0.1126 0.1613
Schistosoma mansoni hypothetical protein 0.0066 0.0755 0.1093
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0244 0.0337
Leishmania major cytochrome P450 reductase, putative 0.0052 0.0476 0.0966
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.2177 0.2498
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0191 0.0227
Brugia malayi beta-lactamase family protein 0.0041 0.0244 0.028
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0244 0.0495
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0146 0.2339 0.3435
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0276 0.4934 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0331 0.0466
Echinococcus granulosus jumonji domain containing protein 0.0042 0.0276 0.0353
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0059 0.0611 0.1238
Echinococcus multilocularis methionine synthase reductase 0.0037 0.0159 0.018
Trichomonas vaginalis set domain proteins, putative 0.053 1 1
Entamoeba histolytica hypothetical protein 0.0038 0.0191 0.5
Plasmodium falciparum topoisomerase I 0.0368 0.678 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0059 0.0611 0.1238
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.01 0.142 0.2051
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0156 0.2542 0.3714
Loa Loa (eye worm) beta-lactamase 0.0041 0.0244 0.028
Plasmodium vivax flavodoxin domain containing protein 0.0052 0.0476 0.0703
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0059 0.0611 0.09
Loa Loa (eye worm) PHD-finger family protein 0.009 0.1217 0.1396
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.2177 0.2498
Schistosoma mansoni NADPH flavin oxidoreductase 0.003 0.0025 0.0013
Schistosoma mansoni hypothetical protein 0.003 0.0038 0.0032
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0191 0.0227
Echinococcus multilocularis geminin 0.0357 0.6545 0.9651
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0059 0.0611 0.1238
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0244 0.028
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0141 0.2239 0.3287
Onchocerca volvulus 0.0055 0.0528 0.0492
Brugia malayi PHD-finger family protein 0.003 0.0038 0.0043
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.068 0.078
Trichomonas vaginalis sulfite reductase, putative 0.0059 0.0611 0.0376
Loa Loa (eye worm) DNA topoisomerase I 0.0368 0.678 0.7778
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0093 0.1277 0.2589
Loa Loa (eye worm) hypothetical protein 0.0167 0.2753 0.3159
Onchocerca volvulus 0.0041 0.0244 0.0207
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0244 0.0306
Plasmodium vivax topoisomerase I, putative 0.0368 0.678 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0146 0.2339 0.3413
Loa Loa (eye worm) bromodomain containing protein 0.0077 0.096 0.1102
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0259 0.4601 0.6767
Brugia malayi hypothetical protein 0.0038 0.0191 0.0219
Brugia malayi PHD-finger family protein 0.0108 0.1588 0.1821
Trypanosoma cruzi p450 reductase, putative 0.0059 0.0611 0.1238
Entamoeba histolytica hypothetical protein 0.0038 0.0191 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0244 0.028
Brugia malayi Bromodomain containing protein 0.0326 0.5926 0.6798
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0146 0.2339 0.2684
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0059 0.0611 0.0849
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0098 0.1383 0.202
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0244 0.0337
Toxoplasma gondii DNA topoisomerase I, putative 0.0368 0.678 1
Toxoplasma gondii ABC1 family protein 0.0041 0.0244 0.036
Chlamydia trachomatis sulfite reductase 0.0037 0.0159 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.0191 0.0259
Loa Loa (eye worm) hypothetical protein 0.0307 0.5555 0.6373
Loa Loa (eye worm) hypothetical protein 0.0185 0.3124 0.3584
Mycobacterium leprae Probable lipase LipE 0.0041 0.0244 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0528 0.0605
Brugia malayi beta-lactamase 0.0041 0.0244 0.028
Schistosoma mansoni zinc finger protein 0.0066 0.0755 0.1093
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0059 0.0611 0.1238
Schistosoma mansoni zinc finger protein 0.0085 0.1126 0.1641
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0685 0.0786
Echinococcus multilocularis zinc finger protein 0.0085 0.1126 0.1613
Loa Loa (eye worm) hypothetical protein 0.003 0.0038 0.0043
Giardia lamblia Nitric oxide synthase, inducible 0.0052 0.0476 1
Brugia malayi beta-lactamase family protein 0.0041 0.0244 0.028
Loa Loa (eye worm) FAD binding domain-containing protein 0.0037 0.0159 0.0182
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0146 0.2339 0.3413
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0093 0.1277 0.2589

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.4 uM Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS) ChEMBL. 9733492
IC50 (binding) = 5.46 uM Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase ChEMBL. 9733492
IC50 (binding) = 29.8 uM Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS) ChEMBL. 9733492
Ratio (binding) = 1.6 Selectivity ratio of IC50 of hnNOS to hiNOS. ChEMBL. 9733492
Ratio (binding) = 8.91 Selectivity ratio of IC50 of heNOS to hiNOS. ChEMBL. 9733492

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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