Detailed information for compound 940836

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 526.838 | Formula: C23H28ClIN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Ic1cccc(c1)C(=O)N1CC[C@H]([C@@H](C1)N1CCC(CC1)c1ccccc1)O.Cl
  • InChi: 1S/C23H27IN2O2.ClH/c24-20-8-4-7-19(15-20)23(28)26-14-11-22(27)21(16-26)25-12-9-18(10-13-25)17-5-2-1-3-6-17;/h1-8,15,18,21-22,27H,9-14,16H2;1H/t21-,22-;/m1./s1
  • InChiKey: JXYXGUASEXOXSU-HLUKFBSCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Torpedo californica Vesicular acetylcholine transporter Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Brugia malayi vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 Get druggable targets OG5_133283 All targets in OG5_133283
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus granulosus vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Echinococcus multilocularis vesicular acetylcholine transporter Get druggable targets OG5_133283 All targets in OG5_133283
Onchocerca volvulus Vesicular acetylcholine transporter homolog Get druggable targets OG5_133283 All targets in OG5_133283
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 431 aa 37.6 %
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 Vesicular acetylcholine transporter   515 aa 427 aa 38.6 %
Onchocerca volvulus Vesicular acetylcholine transporter   515 aa 456 aa 53.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0171 0.0463
Loa Loa (eye worm) glutaminase 2 0.0268 1 1
Trichomonas vaginalis glutaminase, putative 0.0268 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1041 0.3227
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.2014 0.6316
Loa Loa (eye worm) hypothetical protein 0.0033 0.0869 0.0864
Schistosoma mansoni DNA polymerase eta 0.0063 0.2014 0.2014
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0171 0.0172
Schistosoma mansoni hypothetical protein 0.0166 0.6035 0.6035
Schistosoma mansoni hypothetical protein 0.0015 0.017 0.017
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.053 1
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.2014 0.1993
Loa Loa (eye worm) hypothetical protein 0.0063 0.2014 0.2009
Brugia malayi isocitrate dehydrogenase 0.0016 0.0171 0.0146
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.1353 0.0348
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0093 0.3173 0.3188
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3173 0.238
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0489 0.4082
Schistosoma mansoni hypothetical protein 0.0033 0.0869 0.0869
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.1041 0.0448
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0171 0.0146
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.3173 0.3156
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0171 0.0463
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.3173 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0941 0.0946
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0578 0.481
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0038 0.1041 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0519 0.4394
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0251 0.1526
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0333 0.0308
Trypanosoma cruzi DNA polymerase eta, putative 0.0037 0.0998 0.3088
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.4124 0.4121
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.017 0.0145
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.017 0.0171
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0171 0.0463
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.1041 0.1041
Mycobacterium ulcerans glutaminase 0.0268 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0941 0.0941
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0456 0.3725
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0456 0.0451
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.1041 0.1018
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0519 0.0494
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.053 0.1604
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.9952 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0578 0.0553
Mycobacterium ulcerans DNA polymerase IV 0.0038 0.1041 0.1018
Echinococcus multilocularis geminin 0.0166 0.6035 0.6064
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0171 0.0463
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1471 0.1449
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.036 0.2064
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.1369 0.1347
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0578 0.5027
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.3173 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0101 0.0095
Mycobacterium ulcerans thioesterase 0.002 0.036 0.0335
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0578 0.481
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.1041 0.1037
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.9952 0.9952
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0333 0.0308
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3173 0.238
Leishmania major DNA polymerase eta, putative 0.0037 0.0998 0.3088
Trypanosoma brucei unspecified product 0.0026 0.0584 0.1775
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0519 0.4394
Echinococcus granulosus dna polymerase eta 0.0063 0.2014 0.2023
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.3173 0.3173
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.0988 0.9431
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0456 0.0432
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1041 0.3227
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0941 0.0946
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0171 0.2888
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0171 0.0171
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0578 0.481
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0171 0.0674
Leishmania major DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0869 0.0845
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0171 0.0172
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.1041 0.1041
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0519 0.0494
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.053 0.1604
Trypanosoma brucei unspecified product 0.0038 0.1041 0.3227
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0584 0.1775
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0171 0.0172
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.017 0.0171
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.4124 0.4121
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.053 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0578 0.5027
Mycobacterium ulcerans polyketide synthase 0.0024 0.0519 0.0494
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0197 0.0171
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1471 0.1466
Trypanosoma brucei unspecified product 0.0026 0.0584 0.1775
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0578 0.0553
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0171 0.1499
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0185 0.1637
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0519 0.0494
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0037 0.0998 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.1041 0.1046
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0584 0.1775
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0578 0.5677
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0171 0.2888
Echinococcus multilocularis GPCR, family 2 0.0015 0.017 0.0171
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0506 0.0501
Onchocerca volvulus 0.0148 0.5335 0.5138
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0012 0.0049 0.0236
Loa Loa (eye worm) hypothetical protein 0.0012 0.0026 0.002
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3173 0.238
Echinococcus granulosus GPCR family 2 0.0015 0.017 0.0171
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.1041 0.1018
Schistosoma mansoni hypothetical protein 0.0166 0.6035 0.6035
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3173 0.238
Echinococcus granulosus geminin 0.0166 0.6035 0.6064
Schistosoma mansoni hypothetical protein 0.0035 0.0941 0.0941
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.053 0.1604
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0171 0.0463
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0578 0.5027
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.0519 0.4065
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0519 0.0494
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0171 0.1499
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.3173 1
Trypanosoma brucei DNA polymerase IV, putative 0.0038 0.1041 0.3227
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.1041 0.3227
Schistosoma mansoni DNA polymerase IV / kappa 0.0012 0.0026 0.0026
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Giardia lamblia DINP protein human, muc B family 0.0038 0.1041 0.3227
Schistosoma mansoni hypothetical protein 0.0015 0.017 0.017
Schistosoma mansoni hypothetical protein 0.0015 0.017 0.017
Schistosoma mansoni hypothetical protein 0.0015 0.017 0.017
Loa Loa (eye worm) glutaminase 0.0268 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.1041 0.1046
Mycobacterium ulcerans polyketide synthase 0.0026 0.0578 0.0553
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0171 0.0172
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0171 0.0166
Schistosoma mansoni glutaminase 0.0268 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.3173 0.2861
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0197 0.0171
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0333 0.172
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.3173 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0026 0.0584 0.1775
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.053 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.3173 0.3169
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.053 0.5192
Brugia malayi hypothetical protein 0.0016 0.019 0.0164
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.2014 0.6316
Loa Loa (eye worm) hypothetical protein 0.0015 0.017 0.0165
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.9952 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1471 0.1449
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.0988 0.0965
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.9952 0.9952
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0345 0.2539
Echinococcus multilocularis dna polymerase kappa 0.0038 0.1041 0.1046
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0093 0.3173 0.3188
Loa Loa (eye worm) hypothetical protein 0.0041 0.1164 0.116
Mycobacterium ulcerans thioesterase TesA 0.002 0.036 0.0335
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.017 0.0165
Leishmania major hypothetical protein, conserved 0.0025 0.053 0.1604
Brugia malayi hypothetical protein 0.0025 0.053 0.0506
Brugia malayi Latrophilin receptor protein 2 0.0015 0.017 0.0145
Trichomonas vaginalis CAMK family protein kinase 0.0046 0.1353 0.0348
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.0245 0.2254
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.036 0.2697
Loa Loa (eye worm) hypothetical protein 0.0025 0.053 0.0525
Schistosoma mansoni kinase 0.0047 0.1401 0.1401
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.1041 1
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.9952 1
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.1281 0.0869
Loa Loa (eye worm) hypothetical protein 0.0049 0.1471 0.1466
Giardia lamblia Kinase, PLK 0.0093 0.3173 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0519 0.4394
Brugia malayi hypothetical protein 0.0035 0.0941 0.0918
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.9952 0.9952
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.0988 1
Leishmania major DNA polymerase eta, putative 0.0063 0.2014 0.6316
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.017 0.0171
Echinococcus multilocularis dna polymerase eta 0.0063 0.2014 0.2023
Onchocerca volvulus 0.0043 0.1222 0.0807
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0171 0.0172
Trypanosoma brucei polo-like protein kinase 0.0093 0.3173 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.0519 0.0494
Brugia malayi MH2 domain containing protein 0.0117 0.4124 0.4109
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.0988 0.9431
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3173 0.238
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3173 0.238
Trypanosoma brucei DNA polymerase kappa, putative 0.0038 0.1041 0.3227
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.017 0.0171
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.0519 0.4065
Echinococcus granulosus dna polymerase kappa 0.0038 0.1041 0.1046
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0171 0.0172
Loa Loa (eye worm) hypothetical protein 0.0148 0.5335 0.5332
Brugia malayi hypothetical protein 0.0148 0.5335 0.5323
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.3173 0.238
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0489 0.4082

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 39 nM Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of T. californica ChEMBL. 8478910

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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