Detailed information for compound 1251815

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 228.675 | Formula: C10H13ClN2O2
  • H donors: 1 H acceptors: 0 LogP: 1.74 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=N)NCc1ccc2c(c1)OCO2.Cl
  • InChi: 1S/C10H12N2O2.ClH/c1-7(11)12-5-8-2-3-9-10(4-8)14-6-13-9;/h2-4H,5-6H2,1H3,(H2,11,12);1H
  • InChiKey: HUPAIRSANNAMDO-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 conserved hypothetical protein 0.0006 0.0137 0.5
Brugia malayi hypothetical protein 0.0011 0.0436 0.0173
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0107 0.6042 0.5933
Loa Loa (eye worm) DR-78 0.001 0.0364 0.0093
Brugia malayi nuclear receptor NHR-88 0.0022 0.1036 0.079
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0167
Brugia malayi ecdysteroid receptor 0.0022 0.1036 0.079
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Brugia malayi nuclear receptor RXR 0.0011 0.0436 0.0173
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.175 0.1605
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.1036 0.079
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.1036 0.0784
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0137 0.5
Brugia malayi hypothetical protein 0.001 0.0364 0.0099
Loa Loa (eye worm) hypothetical protein 0.0034 0.175 0.1518
Schistosoma mansoni thyroid hormone receptor 0.0022 0.1036 0.2556
Schistosoma mansoni hypothetical protein 0.0034 0.175 0.4315
Brugia malayi Nuclear hormone receptor E75 0.001 0.0364 0.0099
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.001 0.0364 0.0194
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0167
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.1036 0.0784
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.1036 0.079
Schistosoma mansoni cpg binding protein 0.003 0.1506 0.3714
Schistosoma mansoni zinc finger protein 0.001 0.0364 0.0897
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.34 0.3219
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.1036 0.2556
Brugia malayi TAR-binding protein 0.0062 0.34 0.3219
Brugia malayi steroid hormone receptor 0.0022 0.1036 0.079
Echinococcus multilocularis Nuclear hormone receptor HR96 0.001 0.0364 0.0194
Schistosoma mansoni nuclear hormone receptor 0.001 0.0364 0.0897
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.3249 0.3131
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0107 0.6042 0.593
Schistosoma mansoni hypothetical protein 0.0034 0.175 0.4315
Brugia malayi hypothetical protein 0.0011 0.0436 0.0173
Echinococcus granulosus cpg binding protein 0.003 0.1506 0.1357
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.3249 0.8013
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.3249 0.8013
Echinococcus granulosus nuclear receptor nhr 48 0.001 0.0364 0.0194
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0022 0.1036 0.6414
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.1036 0.0878
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.1036 0.0878
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.3249 0.5
Schistosoma mansoni nuclear hormone receptor 0.001 0.0364 0.0897
Loa Loa (eye worm) hypothetical protein 0.0107 0.6042 0.593
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Brugia malayi ecdysone receptor 0.001 0.0364 0.0099
Loa Loa (eye worm) nuclear receptor nhr-7B 0.001 0.0364 0.0093
Brugia malayi nuclear hormone receptor family member odr-7 0.001 0.0364 0.0099
Loa Loa (eye worm) hypothetical protein 0.0174 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.001 0.0364 0.0194
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.1036 0.0878
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.1036 0.0878
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.3249 1
Echinococcus granulosus thyroid hormone receptor alpha 0.001 0.0364 0.0194
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.1036 0.0878
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.1036 0.0878
Brugia malayi RNA binding protein 0.0062 0.34 0.3219
Schistosoma mansoni hypothetical protein 0.0034 0.175 0.4315
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.001 0.0364 0.0897
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.1036 0.0878
Echinococcus multilocularis nuclear receptor nhr 48 0.001 0.0364 0.0194
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.1412 0.1171
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.1036 0.079
Echinococcus granulosus Nuclear hormone receptor HR96 0.001 0.0364 0.0194
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0167
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.1036 0.2556
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Loa Loa (eye worm) hypothetical protein 0.0073 0.4055 0.3888
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.3261 0.8041
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.1036 0.0878
Brugia malayi nuclear receptor NHR-67 0.001 0.0364 0.0099
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0274 0.0102
Brugia malayi Latrophilin receptor protein 2 0.0034 0.175 0.1524
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.175 0.1524
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.1036 0.0784
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.3249 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.1036 0.079
Onchocerca volvulus Protein ultraspiracle homolog 0.0022 0.1036 0.6414
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.1036 0.079
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.175 0.1605
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.175 0.1605
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.1036 0.0784
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0011 0.0436 0.1075
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.1036 0.079
Echinococcus multilocularis cpg binding protein 0.003 0.1506 0.1357
Schistosoma mansoni nuclear receptor nhr-48 0.001 0.0364 0.0897
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.1036 0.079
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.1036 0.2556
Loa Loa (eye worm) RNA binding protein 0.0062 0.34 0.3215
Brugia malayi orphan nuclear receptor NR2E1 0.001 0.0364 0.0099
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0274 0.0102
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0436 0.0173
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.175 0.1605
Schistosoma mansoni thyroid hormone receptor 0.0022 0.1036 0.2556
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.001 0.0364 0.0194
Loa Loa (eye worm) TAR-binding protein 0.0062 0.34 0.3215
Echinococcus granulosus Nuclear hormone receptor HR96 0.001 0.0364 0.0194
Echinococcus multilocularis muscleblind protein 1 0.0174 1 1
Schistosoma mansoni coup transcription factor 0.0022 0.1036 0.2556
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.1036 0.2556
Brugia malayi nuclear hormone receptor 0.0022 0.1036 0.079
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0173 0.0427
Onchocerca volvulus 0.0028 0.1412 1
Echinococcus granulosus muscleblind protein 0.0174 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.1036 0.2556
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0436 0.1075
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.1036 0.0878
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.1036 0.079
Brugia malayi nuclear receptor NHR-88 0.001 0.0364 0.0099
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0364 0.0194
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.1036 0.2556
Brugia malayi Calcitonin receptor-like protein seb-1 0.0107 0.6042 0.5933
Echinococcus multilocularis tar DNA binding protein 0.0062 0.34 0.3284
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Schistosoma mansoni hypothetical protein 0.0034 0.175 0.4315
Echinococcus granulosus tar DNA binding protein 0.0062 0.34 0.3284
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.1036 0.079
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0011 0.0436 0.0267
Brugia malayi CXXC zinc finger family protein 0.0028 0.1412 0.1177
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.1036 0.2556
Loa Loa (eye worm) nuclear receptor NHR-67 0.001 0.0364 0.0093
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0137 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Schistosoma mansoni cpg binding protein 0.0028 0.1412 0.3483
Brugia malayi nuclear hormone receptor family member nhr-6 0.001 0.0364 0.0099
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0137 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0364 0.0194
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.3249 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.34 0.8385
Trichomonas vaginalis helicase, putative 0.0006 0.0137 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.1036 0.0878
Schistosoma mansoni hypothetical protein 0.0073 0.4055 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0137 0.5
Brugia malayi tailless protein 0.001 0.0364 0.0099
Echinococcus multilocularis GPCR, family 2 0.0034 0.175 0.1605
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.001 0.0364 0.0099
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.34 0.3215
Loa Loa (eye worm) hypothetical protein 0.0022 0.1036 0.0784
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0011 0.0436 0.0267
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.1036 0.0878
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.1036 0.0784
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.1036 0.0878
Loa Loa (eye worm) hypothetical protein 0.0174 1 1
Brugia malayi Nuclear hormone receptor E75 0.001 0.0364 0.0099
Brugia malayi conserved hypotetical protein 0.001 0.0364 0.0099
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.1036 0.0878
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0167
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0022 0.1036 0.6414
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0137 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.34 0.8385
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0436 0.0167
Loa Loa (eye worm) nuclear hormone receptor 0.001 0.0364 0.0093
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0062 0.34 0.8385
Schistosoma mansoni nuclear receptor 0.001 0.0364 0.0897
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.1036 0.079
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.1036 0.0784
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0011 0.0436 0.0167
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.1036 0.079
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.1036 0.0878
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.1036 0.079
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.1036 0.079
Echinococcus granulosus GPCR family 2 0.0034 0.175 0.1605
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.1036 0.079
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.001 0.0364 0.0194
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.1036 0.2556
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.3249 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.1036 0.079
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.1036 0.079
Echinococcus granulosus FTZ F1 alpha 0.0022 0.1036 0.0878
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.1036 0.0878
Schistosoma mansoni tar DNA-binding protein 0.0062 0.34 0.8385
Brugia malayi latrophilin 2 splice variant baaae 0.0073 0.4055 0.3892
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0137 0.5
Brugia malayi nuclear receptor RXR 0.001 0.0364 0.0099
Onchocerca volvulus 0.0022 0.1036 0.6414
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0137 0.5
Schistosoma mansoni nuclear receptor 0.001 0.0364 0.0897
Echinococcus multilocularis muscleblind protein 0.0174 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.1036 0.0878
Schistosoma mansoni nuclear hormone receptor 0.0022 0.1036 0.2556
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.175 0.1518
Schistosoma mansoni cpg binding protein 0.003 0.1506 0.3714
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.1036 0.0784
Schistosoma mansoni tar DNA-binding protein 0.0062 0.34 0.8385
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.1036 0.0878
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.3249 0.3131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.1036 0.0784
Brugia malayi nuclear hormone receptor 0.001 0.0364 0.0099
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0436 0.0173
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.001 0.0364 0.0897
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0137 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.1036 0.2556
Loa Loa (eye worm) hypothetical protein 0.001 0.0364 0.0093
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.3249 0.5
Brugia malayi hypothetical protein 0.001 0.0364 0.0099

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 400 uM Inhibition of bovine eNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin ChEMBL. 20933416
IC50 (binding) = 400 uM Inhibition of rat brain nNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin ChEMBL. 20933416
IC50 (binding) = 800 uM Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation of oxyhemoglobin to methemoglobin ChEMBL. 20933416

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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