Detailed information for compound 1492958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 240.729 | Formula: C12H17ClN2O
  • H donors: 2 H acceptors: 1 LogP: 2.39 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCN1)Nc1ccccc1C.Cl
  • InChi: 1S/C12H16N2O.ClH/c1-9-5-2-3-6-10(9)14-12(15)11-7-4-8-13-11;/h2-3,5-6,11,13H,4,7-8H2,1H3,(H,14,15);1H/t11-;/m0./s1
  • InChiKey: BTHJLNCNPRFCID-MERQFXBCSA-N  

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 0.0216 0.1074 0.1074
Brugia malayi hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0011 0.0001 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0102 0.0478 0.0704
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0216 0.1074 0.158
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Brugia malayi steroid hormone receptor 0.0216 0.1074 0.1074
Leishmania major cytochrome p450-like protein 0.0011 0.0001 0.014
Brugia malayi cytochrome P450 0.0011 0.0001 0.0001
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Schistosoma mansoni nuclear receptor 0.0102 0.0478 0.0647
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0102 0.0478 0.0647
Brugia malayi Nuclear hormone receptor-like 1 0.0216 0.1074 0.1074
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0114 0.0542 0.0798
Leishmania major cytochrome p450-like protein 0.0011 0.0001 0.014
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.1074 0.1074
Trichomonas vaginalis abcb9, putative 0.001 0 0.5
Entamoeba histolytica P-glycoprotein-2 0.001 0 0.5
Entamoeba histolytica P-glyco protein 6, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0011 0.0001 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0102 0.0478 0.0478
Brugia malayi hypothetical protein 0.0102 0.0478 0.0478
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0093 0.0093
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0093 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0216 0.1074 0.1074
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.0542 0.0542
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0216 0.1074 0.158
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.1074 0.1074
Echinococcus granulosus thyroid hormone receptor alpha 0.0102 0.0478 0.0647
Brugia malayi nuclear hormone receptor 0.0102 0.0478 0.0478
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0093 1
Echinococcus granulosus cytochrome P450 2K1 0.0011 0.0001 0.0002
Loa Loa (eye worm) DR-78 0.0102 0.0478 0.0478
Onchocerca volvulus 0.0216 0.1074 0.1074
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0102 0.0478 0.0478
Loa Loa (eye worm) steroid hormone receptor 0.0216 0.1074 0.1074
Entamoeba histolytica P-glycoprotein-2 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0011 0.0001 1
Schistosoma mansoni thyroid hormone receptor 0.0216 0.1074 0.1453
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0216 0.1074 0.1453
Brugia malayi nuclear receptor RXR 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0102 0.0478 0.0647
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0011 0.0001 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0102 0.0478 0.0478
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0011 0.0001 1
Onchocerca volvulus Bile acid receptor homolog 0.1929 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0216 0.1074 0.1453
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0216 0.1074 0.1453
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0011 0.0001 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.1074 0.1074
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0216 0.1074 0.1074
Leishmania major cytochrome p450-like protein 0.0028 0.0093 1
Schistosoma mansoni nuclear hormone receptor 0.0102 0.0478 0.0647
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0011 0.0001 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0011 0.0001 0.014
Onchocerca volvulus 0.0102 0.0478 0.0478
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0011 0.0001 1
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0216 0.1074 0.1074
Brugia malayi Cytochrome P450 family protein 0.0011 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Brugia malayi photoreceptor-specific nuclear receptor 0.0216 0.1074 0.1074
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.0102 0.0478 0.0478
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0216 0.1074 0.1074
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0102 0.0478 0.0647
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0216 0.1074 0.1453
Entamoeba histolytica P-glycoprotein 5, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0216 0.1074 0.1074
Brugia malayi nuclear receptor NHR-67 0.0102 0.0478 0.0478
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0114 0.0542 0.0542
Echinococcus multilocularis thyroid hormone receptor alpha 0.0216 0.1074 0.158
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0216 0.1074 0.158
Schistosoma mansoni hypothetical protein 0.0011 0.0001 0.0002
Echinococcus multilocularis 0.0011 0.0001 0.0002
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0011 0.0001 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0011 0.0001 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Brugia malayi hypothetical protein 0.0114 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0011 0.0001 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Schistosoma mansoni nuclear receptor 0.0102 0.0478 0.0647
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0216 0.1074 0.1453
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.1074 0.1074
Schistosoma mansoni zinc finger protein 0.0102 0.0478 0.0647
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0102 0.0478 0.0478
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0102 0.0478 0.0478
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0216 0.1074 0.1074
Echinococcus multilocularis nuclear receptor nhr 48 0.0102 0.0478 0.0704
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0093 0.0093
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0011 0.0001 1
Echinococcus granulosus ecdysone induced protein 78C 0.0216 0.1074 0.1453
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1429 0.7392 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0216 0.1074 0.1074
Echinococcus granulosus nuclear receptor nhr 48 0.0102 0.0478 0.0647
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0011 0.0001 1
Schistosoma mansoni cytochrome P450 0.0011 0.0001 0.0002
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Schistosoma mansoni thyroid hormone receptor 0.0216 0.1074 0.1453
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0216 0.1074 0.1074
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Brugia malayi nuclear receptor RXR 0.0114 0.0542 0.0542
Mycobacterium leprae Conserved hypothetical protein 0.0011 0.0001 0.5
Plasmodium falciparum multidrug resistance protein 1 0.001 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0216 0.1074 0.1453
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0216 0.1074 0.1074
Onchocerca volvulus Protein ultraspiracle homolog 0.0216 0.1074 0.1074
Schistosoma mansoni nuclear receptor nhr-48 0.0102 0.0478 0.0647
Brugia malayi Cytochrome P450 family protein 0.0028 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0011 0.0001 1
Loa Loa (eye worm) nuclear hormone receptor 0.0102 0.0478 0.0478
Echinococcus multilocularis ecdysone induced protein 78C 0.0216 0.1074 0.158
Brugia malayi ecdysone receptor 0.0102 0.0478 0.0478
Trichomonas vaginalis abcb9, putative 0.001 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Brugia malayi conserved hypotetical protein 0.0102 0.0478 0.0478
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0114 0.0542 0.0733
Trichomonas vaginalis abcb9, putative 0.001 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0093 0.0093
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0114 0.0542 0.0733
Brugia malayi Steroid receptor seven-up type 2 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0102 0.0478 0.0647
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0093 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0216 0.1074 0.1453
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0102 0.0478 0.0647
Trichomonas vaginalis taga, putative 0.001 0 0.5
Onchocerca volvulus 0.0102 0.0478 0.0478
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0011 0.0001 1
Brugia malayi tailless protein 0.0102 0.0478 0.0478
Toxoplasma gondii cytochrome p450 superfamily protein 0.0011 0.0001 1
Brugia malayi nuclear receptor NHR-88 0.0216 0.1074 0.1074
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0216 0.1074 0.1453
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0216 0.1074 0.158
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Brugia malayi Nuclear hormone receptor E75 0.0102 0.0478 0.0478
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0216 0.1074 0.1453
Loa Loa (eye worm) hypothetical protein 0.1929 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0216 0.1074 0.1453
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.1074 0.1074
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0102 0.0478 0.0478
Brugia malayi Nuclear hormone receptor E75 0.0102 0.0478 0.0478
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0011 0.0001 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0102 0.0478 0.0704
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Plasmodium vivax multidrug resistance protein 1, putative 0.001 0 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0102 0.0478 0.0478
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0102 0.0478 0.0704
Mycobacterium leprae putative cytochrome p450 0.0011 0.0001 0.5
Schistosoma mansoni nuclear hormone receptor 0.0216 0.1074 0.1453
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0102 0.0478 0.0704
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0102 0.0478 0.0647
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0011 0.0001 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0216 0.1074 0.158
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Entamoeba histolytica P-glycoprotein-5 0.001 0 0.5
Entamoeba histolytica P-glycoprotein-1 0.001 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0216 0.1074 0.158
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0216 0.1074 0.1453
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1314 0.6796 1
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0093 1
Loa Loa (eye worm) cytochrome P450 0.0011 0.0001 0.0001
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0216 0.1074 0.1453
Brugia malayi nuclear hormone receptor 0.0216 0.1074 0.1074
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0018 0.0038 0.0038
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5
Schistosoma mansoni coup transcription factor 0.0216 0.1074 0.1453
Entamoeba histolytica P-glycoprotein-2, putative 0.001 0 0.5
Brugia malayi hypothetical protein 0.0114 0.0542 0.0542
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0114 0.0542 0.0733
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0011 0.0001 1
Brugia malayi nuclear receptor NHR-88 0.0102 0.0478 0.0478
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0216 0.1074 0.1074
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0102 0.0478 0.0647
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0216 0.1074 0.1074
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.1074 0.1074
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0216 0.1074 0.158
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0011 0.0001 1
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Echinococcus granulosus FTZ F1 alpha 0.0216 0.1074 0.1453
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0011 0.0001 1
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.0542 0.0542
Schistosoma mansoni RAR-like nuclear receptor 0.0216 0.1074 0.1453
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.001 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.1429 0.7392 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0216 0.1074 0.1453
Brugia malayi Cytochrome P450 family protein 0.0029 0.0099 0.0099
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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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