Detailed information for compound 2013748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.886 | Formula: C25H31Cl3N2
  • H donors: 1 H acceptors: 0 LogP: 6.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C1CC2(CCNC1C(C2)c1ccc(cc1)Cl)N1CCCCC1.Cl
  • InChi: 1S/C25H30Cl2N2.ClH/c26-20-8-4-18(5-9-20)22-16-25(29-14-2-1-3-15-29)12-13-28-24(22)23(17-25)19-6-10-21(27)11-7-19;/h4-11,22-24,28H,1-3,12-17H2;1H
  • InChiKey: NFAWLHYWYWCIQO-UHFFFAOYSA-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) nuclear hormone receptor family member nhr-1 0.00418402 0.0115198 0.0057563
Entamoeba histolytica protein kinase 2, putative 0.0731311 0.642862 0.642862
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.026278 0.213832 0.316929
Leishmania major malonyl-coa decarboxylase-like protein 0.0354885 0.298172 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.00434681 0.0130105 0.0109895
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0752438 0.662207 1
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0354885 0.298172 0.298172
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.026278 0.213832 0.316929
Schistosoma mansoni serine/threonine protein kinase 0.0377027 0.318447 0.476303
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0177693 0.135919 0.135919
Echinococcus multilocularis serine:threonine protein kinase N2 0.0377027 0.318447 0.476303
Brugia malayi Nuclear hormone receptor family member nhr-1 0.00418402 0.0115198 0.0057563
Schistosoma mansoni thyroid hormone receptor 0.00418402 0.0115198 0.00871853
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.00418402 0.0115198 0.00871853
Loa Loa (eye worm) hypothetical protein 0.0898127 0.795614 0.794422
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.00418402 0.0115198 0.0057563
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.00418402 0.0115198 0.00871853
Trichomonas vaginalis AGC family protein kinase 0.0377027 0.318447 0.318447
Echinococcus multilocularis nervana 2 0.0723178 0.635414 0.959183
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.11002 0.980654 0.980542
Giardia lamblia Kinase, AGC PKA 0.0731311 0.642862 0.5
Echinococcus granulosus protein kinase c iota type 0.0377027 0.318447 0.476303
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.00434681 0.0130105 0.0109895
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.00434681 0.0130105 0.0109895
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00418402 0.0115198 0.00871853
Brugia malayi putative malonyl-CoA decarboxylase 0.0898127 0.795614 0.794422
Schistosoma mansoni serine/threonine protein kinase 0.0377027 0.318447 0.476303
Echinococcus granulosus cyclic nucleotide gated cation channel 0.00434681 0.0130105 0.0109895
Echinococcus multilocularis protein kinase c epsilon type 0.0377027 0.318447 0.476303
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0731311 0.642862 0.970786
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Brugia malayi Protein kinase domain containing protein 0.0377027 0.318447 0.314473
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.00418402 0.0115198 0.00871853
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00418402 0.0115198 0.0057563
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0377027 0.318447 0.476303
Loa Loa (eye worm) MBOAT family protein 0.026278 0.213832 0.209249
Loa Loa (eye worm) steroid hormone receptor 0.00418402 0.0115198 0.0057563
Echinococcus granulosus nuclear receptor 2DBD gamma 0.00418402 0.0115198 0.00871853
Echinococcus multilocularis zinc finger protein 0.0249131 0.201334 0.297888
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.00434681 0.0130105 0.0109895
Schistosoma mansoni serine/threonine protein kinase 0.0377027 0.318447 0.476303
Brugia malayi Cyclic-nucleotide gated cation channel 0.00434681 0.0130105 0.0072557
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00633262 0.0311944 0.0386915
Echinococcus granulosus voltage gated potassium channel 0.00633262 0.0311944 0.0386915
Echinococcus multilocularis FTZ F1 alpha 0.00418402 0.0115198 0.00871853
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0177693 0.135919 0.135919
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0354885 0.298172 0.45027
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00434681 0.0130105 0.0130105
Echinococcus granulosus ecdysone induced protein 78C 0.00418402 0.0115198 0.00871853
Schistosoma mansoni voltage-gated potassium channel 0.00633262 0.0311944 0.0386915
Schistosoma mansoni zinc finger protein 0.026278 0.213832 0.316929
Trichomonas vaginalis AGC family protein kinase 0.112133 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.00434681 0.0130105 0.0109895
Brugia malayi Nuclear hormone receptor family member nhr-14 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.00418402 0.0115198 0.00871853
Brugia malayi Steroid receptor seven-up type 2 0.00418402 0.0115198 0.0057563
Schistosoma mansoni 60S ribosomal protein L21 0.00358687 0.00605182 0.000388371
Trypanosoma brucei rac serine-threonine kinase, putative 0.112133 1 1
Brugia malayi protein kinase C II. 0.0377027 0.318447 0.314473
Brugia malayi Hr1 repeat family protein 0.0377027 0.318447 0.314473
Leishmania major protein kinase, putative 0.00355903 0.00579688 0.0194414
Echinococcus granulosus hyperpolarization activated cyclic 0.00434681 0.0130105 0.0109895
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0193704 0.15058 0.220568
Schistosoma mansoni thyroid hormone receptor 0.00418402 0.0115198 0.00871853
Trichomonas vaginalis AGC family protein kinase 0.112133 1 1
Plasmodium falciparum cGMP-dependent protein kinase 0.00355903 0.00579688 0.00901731
Echinococcus granulosus cyclic nucleotide gated cation channel 0.00434681 0.0130105 0.0109895
Entamoeba histolytica protein kinase, putative 0.11002 0.980654 0.980654
Loa Loa (eye worm) hypothetical protein 0.0377027 0.318447 0.314473
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.00418402 0.0115198 0.00871853
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.00434681 0.0130105 0.0109895
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Brugia malayi Nuclear hormone receptor family member nhr-41 0.00418402 0.0115198 0.0057563
Loa Loa (eye worm) hypothetical protein 0.00434681 0.0130105 0.0072557
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis hyperpolarization activated cyclic 0.00434681 0.0130105 0.0109895
Echinococcus multilocularis Glutaredoxin protein 5 0.0723178 0.635414 0.959183
Echinococcus granulosus retinoic acid receptor rxr beta a 0.00418402 0.0115198 0.00871853
Entamoeba histolytica PH domain containing protein kinase, putative 0.0752438 0.662207 0.662207
Echinococcus granulosus protein kinase c epsilon type 0.0377027 0.318447 0.476303
Echinococcus granulosus nervana 2 0.0723178 0.635414 0.959183
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0377027 0.318447 0.476303
Schistosoma mansoni Tr4/Tr2 (homologue) 0.00418402 0.0115198 0.00871853
Echinococcus granulosus FTZ F1 alpha 0.00418402 0.0115198 0.00871853
Echinococcus multilocularis rac serine:threonine kinase 0.0752438 0.662207 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0377027 0.318447 0.476303
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.00434681 0.0130105 0.0109895
Onchocerca volvulus Protein ultraspiracle homolog 0.00418402 0.0115198 0.5
Trichomonas vaginalis AGC family protein kinase 0.0398154 0.337793 0.337793
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis hyperpolarization activated cyclic 0.00434681 0.0130105 0.0109895
Schistosoma mansoni steroid hormone receptor ad4bp 0.00418402 0.0115198 0.00871853
Entamoeba histolytica PH domain containing protein kinase, putative 0.0752438 0.662207 0.662207
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0377027 0.318447 0.314473
Brugia malayi Nuclear hormone receptor family member nhr-3 0.00418402 0.0115198 0.0057563
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.00418402 0.0115198 0.0057563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0723178 0.635414 0.959183
Echinococcus granulosus Protein kinase C brain isozyme 0.0377027 0.318447 0.476303
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0898127 0.795614 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.00434681 0.0130105 0.0109895
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.00434681 0.0130105 0.0109895
Schistosoma mansoni serine/threonine protein kinase 0.0377027 0.318447 0.476303
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00633262 0.0311944 0.0386915
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0377027 0.318447 0.476303
Brugia malayi Nuclear hormone receptor family member nhr-25 0.00418402 0.0115198 0.0057563
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Schistosoma mansoni nuclear hormone receptor 0.00418402 0.0115198 0.00871853
Echinococcus granulosus serine:threonine protein kinase N2 0.0377027 0.318447 0.476303
Echinococcus granulosus serine/threonine protein kinase 0.0752438 0.662207 1
Loa Loa (eye worm) hypothetical protein 0.00633262 0.0311944 0.0255456
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0731311 0.642862 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0377027 0.318447 0.476303
Echinococcus multilocularis serine:threonine protein kinase 38 0.0377027 0.318447 0.476303
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis protein kinase c iota type 0.0377027 0.318447 0.476303
Trichomonas vaginalis AGC family protein kinase 0.112133 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0377027 0.318447 0.476303
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.00355903 0.00579688 0.00591124
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.00418402 0.0115198 0.00871853
Echinococcus granulosus zinc finger protein 0.0249131 0.201334 0.297888
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.00418402 0.0115198 0.00871853
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00434681 0.0130105 0.0130105
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Echinococcus granulosus NDR protein kinase 0.0377027 0.318447 0.476303
Echinococcus multilocularis voltage gated potassium channel 0.00633262 0.0311944 0.0386915
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0377027 0.318447 0.314473
Brugia malayi Protein kinase domain containing protein 0.112133 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0377027 0.318447 0.476303
Echinococcus multilocularis serine threonine protein kinase 0.0377027 0.318447 0.476303
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0731311 0.642862 0.970528
Entamoeba histolytica protein kinase, putative 0.0377027 0.318447 0.318447
Brugia malayi nuclear receptor NHR-88 0.00418402 0.0115198 0.0057563
Schistosoma mansoni serine/threonine protein kinase 0.0377027 0.318447 0.476303
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.00418402 0.0115198 0.00871853
Schistosoma mansoni serine/threonine-protein kinase 0.0752438 0.662207 1
Schistosoma mansoni retinoic acid receptor RXR 0.00418402 0.0115198 0.00871853
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0193704 0.15058 0.220568
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.00418402 0.0115198 0.00871853
Brugia malayi steroid hormone receptor 0.00418402 0.0115198 0.0057563
Entamoeba histolytica protein kinase, putative 0.112133 1 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0731311 0.642862 0.970528
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00418402 0.0115198 0.00871853
Brugia malayi Nuclear hormone receptor family member nhr-31 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.00418402 0.0115198 0.00871853
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0377027 0.318447 0.476303
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.00434681 0.0130105 0.0072557
Brugia malayi MBOAT family protein 0.026278 0.213832 0.209249
Schistosoma mansoni serine/threonine-protein kinase 0.0752438 0.662207 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.00434681 0.0130105 0.0109895
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.00434681 0.0130105 0.0109895
Echinococcus multilocularis ecdysone induced protein 78C 0.00418402 0.0115198 0.00871853
Echinococcus granulosus protein kinase C gamma type 0.0377027 0.318447 0.476303
Loa Loa (eye worm) AGC/PKN protein kinase 0.0377027 0.318447 0.314473
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.00418402 0.0115198 0.0057563
Trichomonas vaginalis AGC family protein kinase 0.112133 1 1
Schistosoma mansoni voltage-gated potassium channel 0.00633262 0.0311944 0.0386915
Brugia malayi Nuclear hormone receptor-like 1 0.00418402 0.0115198 0.0057563
Brugia malayi ecdysteroid receptor 0.00418402 0.0115198 0.0057563
Schistosoma mansoni voltage-gated potassium channel 0.00358687 0.00605182 0.000388371
Brugia malayi Protein kinase domain containing protein 0.0377027 0.318447 0.314473
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0377027 0.318447 0.476303
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0377027 0.318447 0.314473
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.00418402 0.0115198 0.0057563
Brugia malayi p70 ribosomal S6 kinase beta 0.11002 0.980654 0.980542
Echinococcus granulosus serine threonine protein kinase nrc 0.0731311 0.642862 0.970528
Trypanosoma cruzi Protein kinase B 0.0752438 0.662207 1
Leishmania major protein kinase, putative 0.00355903 0.00579688 0.0194414
Echinococcus multilocularis thyroid hormone receptor alpha 0.00418402 0.0115198 0.00871853
Trichomonas vaginalis AGC family protein kinase 0.112133 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.00418402 0.0115198 0.00871853
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0731311 0.642862 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.00418402 0.0115198 0.0057563
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.00418402 0.0115198 0.00871853
Echinococcus granulosus Receptor type tyrosine protein phosphatase O 0.0429447 0.366448 0.549429
Schistosoma mansoni voltage-gated potassium channel 0.0213562 0.168764 0.24827
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0723178 0.635414 0.959183
Echinococcus granulosus nervana 2 0.0723178 0.635414 0.959183
Brugia malayi Nuclear hormone receptor family member nhr-49 0.00418402 0.0115198 0.0057563
Entamoeba histolytica protein kinase, putative 0.112133 1 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0377027 0.318447 0.314473
Loa Loa (eye worm) AGC/AKT protein kinase 0.112133 1 1
Trichomonas vaginalis AGC family protein kinase 0.112133 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.00418402 0.0115198 0.0057563
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.00418402 0.0115198 0.00871853
Trichomonas vaginalis AGC family protein kinase 0.0377027 0.318447 0.318447
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0193704 0.15058 0.145627
Trichomonas vaginalis AGC family protein kinase 0.0377027 0.318447 0.318447
Onchocerca volvulus 0.00418402 0.0115198 0.5
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0368894 0.311 0.311
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.00633262 0.0311944 0.0255456
Schistosoma mansoni coup transcription factor 0.00418402 0.0115198 0.00871853
Toxoplasma gondii AGC kinase 0.11002 0.980654 1
Schistosoma mansoni voltage-gated potassium channel 0.00434681 0.0130105 0.0109895
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0193704 0.15058 0.145627
Brugia malayi Nuclear hormone receptor family member nhr-40 0.00418402 0.0115198 0.0057563
Onchocerca volvulus Bile acid receptor homolog 0.00418402 0.0115198 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.00418402 0.0115198 0.00871853
Loa Loa (eye worm) hypothetical protein 0.00418402 0.0115198 0.0057563
Loa Loa (eye worm) hypothetical protein 0.0166246 0.125437 0.120338
Brugia malayi photoreceptor-specific nuclear receptor 0.00418402 0.0115198 0.0057563
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.00418402 0.0115198 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.00418402 0.0115198 0.00871853
Schistosoma mansoni voltage-gated potassium channel 0.0213562 0.168764 0.24827
Trichomonas vaginalis AGC family protein kinase 0.112133 1 1
Schistosoma mansoni atypical protein kinase C 0.0377027 0.318447 0.476303
Loa Loa (eye worm) AGC/NDR protein kinase 0.0377027 0.318447 0.314473
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0354885 0.298172 0.45027
Schistosoma mansoni serine/threonine kinase 0.0377027 0.318447 0.476303
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.00434681 0.0130105 0.0072557
Schistosoma mansoni serine/threonine protein kinase 0.0377027 0.318447 0.476303
Brugia malayi nuclear hormone receptor 0.00418402 0.0115198 0.0057563
Echinococcus granulosus Glutaredoxin protein 5 0.0723178 0.635414 0.959183
Echinococcus multilocularis nervana 2 0.0723178 0.635414 0.959183

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.065 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 bloodstream forms after 72 hrs by alamar blue assay ChEMBL. 25746816
IC50 (functional) = 0.46 uM Antiplasmodial activity against chloroquine and pyrimethamine resistant Plasmodium falciparum K1 infected in human red blood cells assessed as reduction in parasite viability after 48 hrs by [3H]-hypoxanthine incorporation assay ChEMBL. 25746816

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 25746816
Trypanosoma brucei gambiense 25746816

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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