Detailed information for compound 1039465

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.636 | Formula: C30H37F3N4O2
  • H donors: 1 H acceptors: 2 LogP: 5.59 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC(c1ccc(nc1)OC)NC(=O)CC1CCN(CC1)Cc1ccn(c1)c1ccc(cc1)C(F)(F)F
  • InChi: 1S/C30H37F3N4O2/c1-3-4-5-27(24-6-11-29(39-2)34-19-24)35-28(38)18-22-12-15-36(16-13-22)20-23-14-17-37(21-23)26-9-7-25(8-10-26)30(31,32)33/h6-11,14,17,19,21-22,27H,3-5,12-13,15-16,18,20H2,1-2H3,(H,35,38)
  • InChiKey: QHRSOSACJBYXIL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens melanin-concentrating hormone receptor 1 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858

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
Echinococcus granulosus importin subunit beta 1 0.0032 0.0483 0.0517
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0942 0.1009
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0083 0.0128
Echinococcus granulosus carboxylesterase 5A 0.0046 0.0875 0.0937
Mycobacterium ulcerans hypothetical protein 0.0026 0.0296 0.0386
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.0826 0.0885
Onchocerca volvulus Huntingtin homolog 0.0138 0.3456 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0214 0.5607 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0046 0.0875 0.0937
Echinococcus granulosus synaptic glycoprotein sc2 0.003 0.0417 0.0447
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0214 0.5607 1
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0296 0.0386
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.031 0.0411
Brugia malayi RNA, U transporter 1 0.0092 0.217 0.334
Schistosoma mansoni gamma-secretase subunit aph-1 0.0245 0.6497 0.6959
Mycobacterium tuberculosis Conserved protein 0.0026 0.0296 0.0749
Trypanosoma cruzi Aph-1 protein, putative 0.0096 0.2268 0.3955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2272 0.2434
Schistosoma mansoni synaptic glycoprotein sc2 related 0.003 0.0417 0.0447
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0119 0.2931 0.5156
Giardia lamblia Synaptic glycoprotein SC2 0.003 0.0417 1
Mycobacterium ulcerans glyoxalase GloA 0.0026 0.0296 0.0386
Loa Loa (eye worm) hypothetical protein 0.0138 0.3456 0.3456
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0346 0.9336 0.9336
Brugia malayi hypothetical protein 0.0138 0.3456 0.5319
Plasmodium falciparum polyprenol reductase, putative 0.003 0.0417 0.127
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0214 0.5607 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0214 0.5607 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0501 0.0772
Leishmania major importin beta-1 subunit, putative 0.0026 0.031 0.0411
Onchocerca volvulus 0.003 0.0417 0.0383
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.003 0.0417 0.0605
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0214 0.5607 0.863
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.2931 0.5156
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.2931 0.314
Loa Loa (eye worm) carboxylesterase 0.0046 0.0875 0.0875
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0119 0.2931 1
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0241 0.0372
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0214 0.5607 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0483 0.0724
Entamoeba histolytica hypothetical protein 0.0026 0.031 0.0411
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3339 0.3576
Loa Loa (eye worm) hypothetical protein 0.0039 0.066 0.066
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2272 0.2434
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.003 0.0417 0.0605
Plasmodium falciparum glyoxalase I 0.0111 0.2716 1
Brugia malayi TAR-binding protein 0.0133 0.3339 0.5139
Mycobacterium ulcerans hypothetical protein 0.0026 0.0296 0.0386
Mycobacterium ulcerans hypothetical protein 0.0026 0.0296 0.0386
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0214 0.5607 1
Loa Loa (eye worm) hypothetical protein 0.0369 1 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0241 0.0287
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0241 0.0259
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.003 0.0417 0.0447
Schistosoma mansoni 4-hydroxyphenylpyruvate dioxygenase 0.0026 0.0296 0.0317
Toxoplasma gondii glyoxalase I, putative 0.0111 0.2716 0.4766
Echinococcus multilocularis gamma secretase subunit aph 1 0.0245 0.6497 0.6959
Schistosoma mansoni hypothetical protein 0.0033 0.0501 0.0537
Brugia malayi Carboxylesterase family protein 0.0046 0.0875 0.1347
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0096 0.2272 0.2272
Trichomonas vaginalis importin beta-1, putative 0.0026 0.031 0.0411
Leishmania major GTP-binding protein, putative 0.0024 0.0241 0.0287
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.0111 0.2716 0.4766
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.003 0.0417 0.0605
Mycobacterium ulcerans biphenyl-2,3-diol 1,2-dioxygenase 0.0026 0.0296 0.0386
Onchocerca volvulus Lactoylglutathione lyase homolog 0.0111 0.2716 0.7658
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.031 0.0411
Schistosoma mansoni ran 0.0024 0.0241 0.0259
Loa Loa (eye worm) hypothetical protein 0.0033 0.0501 0.0501
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0214 0.5607 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0119 0.2931 0.314
Echinococcus granulosus snurportin 1 0.0346 0.9336 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.3339 0.3339
Onchocerca volvulus Huntingtin homolog 0.0138 0.3456 1
Trypanosoma brucei Aph-1 protein, putative 0.0096 0.2268 0.3955
Trichomonas vaginalis ran, putative 0.0024 0.0241 0.0287
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2272 0.2434
Echinococcus multilocularis snurportin 1 0.0346 0.9336 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3339 0.3576
Plasmodium vivax glyoxalase I, putative 0.0026 0.0296 0.081
Plasmodium falciparum glyoxalase I 0.0026 0.0296 0.081
Loa Loa (eye worm) 4-hydroxyphenylpyruvate dioxygenase 0.0026 0.0296 0.0296
Entamoeba histolytica hypothetical protein 0.003 0.0417 0.0605
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.2931 0.5156
Echinococcus multilocularis acetylcholinesterase 0.0046 0.0875 0.0937
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.003 0.0417 0.0605
Schistosoma mansoni ap endonuclease 0.0018 0.0083 0.0089
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2272 0.2434
Toxoplasma gondii aldehyde dehydrogenase 0.0119 0.2931 0.5156
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0743 0.1196
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0096 0.2272 0.2434
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0096 0.2272 0.2434
Mycobacterium ulcerans hypothetical protein 0.0026 0.0296 0.0386
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0417 0.0605
Mycobacterium tuberculosis Conserved hypothetical protein 0.0026 0.0296 0.0749
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3339 0.3576
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0024 0.0241 0.0601
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.003 0.0417 0.0605
Loa Loa (eye worm) hypothetical protein 0.0046 0.0875 0.0875
Schistosoma mansoni importin beta-1 0.0032 0.0483 0.0517
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0483 0.0517
Plasmodium vivax glyoxalase I, putative 0.0111 0.2716 1
Brugia malayi gamma-secretase subunit aph-1 0.0245 0.6497 1
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0296 0.0386
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0241 0.4736
Schistosoma mansoni ap endonuclease 0.0018 0.0083 0.0089
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0241 0.0241
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0214 0.5607 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0214 0.5607 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.003 0.0417 0.0605
Brugia malayi Importin beta-1 subunit 0.0032 0.0483 0.0743
Mycobacterium ulcerans hypothetical protein 0.0026 0.0296 0.0386
Loa Loa (eye worm) TAR-binding protein 0.0133 0.3339 0.3339
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0483 0.0724
Brugia malayi lactoylglutathione lyase 0.0111 0.2716 0.418
Mycobacterium ulcerans hypothetical protein 0.0026 0.0296 0.0386
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0024 0.0241 0.0287
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0826 0.1272
Leishmania major glyoxalase I,trypanothione-dependent glyoxalase I 0.0111 0.2716 0.4766
Echinococcus multilocularis synaptic glycoprotein sc2 0.003 0.0417 0.0447
Echinococcus granulosus tar DNA binding protein 0.0133 0.3339 0.3576
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0826 0.0826
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0083 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0119 0.2931 0.314
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0942 0.1009
Toxoplasma gondii glyoxalase family protein 0.0026 0.0296 0.0386
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0083 0.0089
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.003 0.0417 0.127
Mycobacterium tuberculosis Conserved protein TB27.3 0.0026 0.0296 0.0749
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0245 0.6497 0.6497
Mycobacterium tuberculosis Conserved protein 0.0026 0.0296 0.0749
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0096 0.2272 0.3497
Schistosoma mansoni synaptic glycoprotein sc2 related 0.003 0.0417 0.0447
Schistosoma mansoni aldehyde dehydrogenase 0.0119 0.2931 0.314
Brugia malayi 4-hydroxyphenylpyruvate dioxygenase family protein 0.0026 0.0296 0.0456
Entamoeba histolytica Ran family GTPase 0.0024 0.0241 0.0287
Brugia malayi RNA binding protein 0.0133 0.3339 0.5139
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3339 0.3576
Loa Loa (eye worm) hypothetical protein 0.003 0.0417 0.0417
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.003 0.0417 0.0605
Mycobacterium tuberculosis Cadmium inducible protein CadI 0.0026 0.0296 0.0749
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0933 0.1437
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.0743 0.1196
Echinococcus multilocularis acetylcholinesterase 0.0046 0.0875 0.0937
Loa Loa (eye worm) hypothetical protein 0.0111 0.2716 0.2716
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.003 0.0417 0.127
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0096 0.2272 0.2434
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.003 0.0417 0.0605
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0933 0.1437
Plasmodium vivax importin-beta 2, putative 0.0032 0.0483 0.1519
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0417 0.0605
Trypanosoma cruzi lactoylglutathione lyase-like protein, putative 0.0111 0.2716 0.4766
Loa Loa (eye worm) acetylcholinesterase 1 0.0046 0.0875 0.0875
Mycobacterium ulcerans hypothetical protein 0.0214 0.5607 1
Trypanosoma cruzi Aph-1 protein, putative 0.0096 0.2268 0.3955
Mycobacterium ulcerans aldehyde dehydrogenase 0.0119 0.2931 0.5156
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0083 0.0089
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.003 0.0417 0.0447
Brugia malayi Synaptic glycoprotein SC2 0.003 0.0417 0.0642
Loa Loa (eye worm) hypothetical protein 0.0032 0.0483 0.0483
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0024 0.0241 0.0287
Schistosoma mansoni gynecophoral canal protein 0.0026 0.0296 0.0317
Loa Loa (eye worm) RNA binding protein 0.0133 0.3339 0.3339
Schistosoma mansoni tar DNA-binding protein 0.0133 0.3339 0.3576
Loa Loa (eye worm) hypothetical protein 0.0048 0.0933 0.0933
Loa Loa (eye worm) hypothetical protein 0.0214 0.5607 0.5607
Schistosoma mansoni hypothetical protein 0.0346 0.9336 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.031 0.0411
Loa Loa (eye worm) hypothetical protein 0.003 0.0417 0.0417
Echinococcus granulosus acetylcholinesterase 0.0046 0.0875 0.0937
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0483 0.0724
Plasmodium falciparum importin beta, putative 0.0032 0.0483 0.1519
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.0826 0.0885
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.3339 0.5139
Trichomonas vaginalis synaptic glycoprotein sc2, putative 0.003 0.0417 0.0605
Brugia malayi Carboxylesterase family protein 0.0046 0.0875 0.1347
Echinococcus granulosus acetylcholinesterase 0.0046 0.0875 0.0937
Loa Loa (eye worm) hypothetical protein 0.0138 0.3456 0.3456
Echinococcus granulosus gamma secretase subunit aph 1 0.0245 0.6497 0.6959
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0933 0.0933
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0083 0.5
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0241 0.0287
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0024 0.0241 0.0601
Schistosoma mansoni ran 0.0024 0.0241 0.0259
Mycobacterium leprae conserved hypothetical protein 0.0026 0.0296 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0083 0.0083
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0241 0.0259
Echinococcus multilocularis tar DNA binding protein 0.0133 0.3339 0.3576
Loa Loa (eye worm) hypothetical protein 0.0046 0.0875 0.0875
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.003 0.0417 0.0605
Mycobacterium ulcerans glyoxalase GloA 0.0026 0.0296 0.0386
Echinococcus multilocularis carboxylesterase 5A 0.0046 0.0875 0.0937
Plasmodium vivax polyprenol reductase, putative 0.003 0.0417 0.127

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.005 uM Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells ChEMBL. 19500979
IC50 (binding) = 1 uM Inhibition of human ERG expressed in CHO cells by patch clamp assay ChEMBL. 19500979

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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