Detailed information for compound 74323

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.62 | Formula: C27H32N2O3S
  • H donors: 2 H acceptors: 3 LogP: 5.2 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCc2c(C1)cccc2)NCCCCCCNS(=O)(=O)c1cccc2c1cccc2
  • InChi: 1S/C27H32N2O3S/c30-27(24-17-16-21-10-3-4-12-23(21)20-24)28-18-7-1-2-8-19-29-33(31,32)26-15-9-13-22-11-5-6-14-25(22)26/h3-6,9-15,24,29H,1-2,7-8,16-20H2,(H,28,30)
  • InChiKey: DJXTUUAMOANQPB-UHFFFAOYSA-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
Homo sapiens neuropeptide Y receptor Y5 Starlite/ChEMBL References

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
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.0086 0.0583
Trypanosoma brucei unspecified product 0.003 0.0014 0.1696
Schistosoma mansoni hypothetical protein 0.0115 0.0156 0.0179
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Brugia malayi ImpB/MucB/SamB family protein 0.0073 0.0085 0.0579
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0052 0.0314
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0052 0.0052
Echinococcus granulosus cpg binding protein 0.0036 0.0025 0.0025
Echinococcus granulosus disco interacting protein 2 0.0042 0.0034 0.0034
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0311 0.0482 0.3804
Schistosoma mansoni hypothetical protein 0.0053 0.0053 0.0061
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0013 0.147
Brugia malayi Latrophilin receptor protein 2 0.0053 0.0053 0.0321
Trypanosoma brucei hypothetical protein, conserved 0.0027 0.0009 0.1059
Plasmodium falciparum kinesin-5 0.0782 0.1268 1
Toxoplasma gondii hypothetical protein 0.0092 0.0118 0.0929
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0016 0.0016
Leishmania major DNA polymerase eta, putative 0.0042 0.0035 0.4098
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0042 0.0034 0.0039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0168 0.0245 0.1849
Loa Loa (eye worm) hypothetical protein 0.0058 0.006 0.0379
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0044 0.0037 0.0043
Echinococcus granulosus jumonji domain containing protein 0.0047 0.0042 0.0042
Leishmania major DNA polymerase eta, putative 0.0073 0.0085 1
Schistosoma mansoni jumonji domain containing protein 0.0087 0.011 0.0126
Leishmania major hypothetical protein, conserved 0.0029 0.0013 0.147
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0096 0.0124 0.0142
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0027 0.0009 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0042 0.0035 0.3081
Schistosoma mansoni serine-rich repeat protein 0.0086 0.0108 0.0124
Plasmodium falciparum phd finger protein, putative 0.0034 0.002 0.0159
Brugia malayi RNA binding protein 0.0073 0.0086 0.0583
Giardia lamblia DINP protein human, muc B family 0.0044 0.0037 0.0136
Loa Loa (eye worm) hypothetical protein 0.0096 0.0124 0.0886
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Treponema pallidum hypothetical protein 0.0311 0.0482 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0014 0.1696
Trypanosoma brucei unspecified product 0.0044 0.0037 0.4352
Brugia malayi hypothetical protein 0.0174 0.0254 0.1926
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0009 0.0071
Schistosoma mansoni hypothetical protein 0.0034 0.002 0.0023
Echinococcus multilocularis GPCR, family 2 0.0053 0.0053 0.0053
Onchocerca volvulus 0.0036 0.0025 0.0256
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.002 0.0159
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0193 0.144
Loa Loa (eye worm) hypothetical protein 0.0073 0.0085 0.0579
Trypanosoma brucei DNA polymerase IV, putative 0.0044 0.0037 0.4352
Leishmania major DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Brugia malayi TAR-binding protein 0.0073 0.0086 0.0583
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0016 0.0018
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Echinococcus multilocularis jumonji domain containing protein 0.0047 0.0042 0.0042
Trypanosoma brucei DNA polymerase IV, putative 0.0044 0.0037 0.4352
Loa Loa (eye worm) hypothetical protein 0.0042 0.0034 0.0172
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0027 0.0009 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0016 0.0018
Plasmodium vivax SET domain protein, putative 0.0031 0.0016 0.0125
Echinococcus multilocularis dna polymerase eta 0.0073 0.0085 0.0085
Brugia malayi PHD-finger family protein 0.0034 0.002 0.006
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0016 0.0016
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0009 0.0071
Onchocerca volvulus 0.0042 0.0034 0.051
Schistosoma mansoni hypothetical protein 0.0086 0.0108 0.0124
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0044 0.0037 0.0196
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0168 0.0245 0.1849
Leishmania major phosphopantetheinyl transferase-like protein 0.0027 0.0009 0.1059
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0311 0.0482 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0053 0.0053 0.0321
Schistosoma mansoni hypothetical protein 0.0195 0.0289 0.0333
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0052 0.006
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.0037 0.3378
Loa Loa (eye worm) hypothetical protein 0.0034 0.002 0.006
Loa Loa (eye worm) jmjC domain-containing protein 0.0069 0.008 0.0535
Trypanosoma brucei unspecified product 0.003 0.0014 0.1696
Schistosoma mansoni hypothetical protein 0.0053 0.0053 0.0061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0052 0.006
Echinococcus granulosus voltage dependent calcium channel subunit 0.0367 0.0577 0.0577
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0086 0.0099
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0053 0.0053 0.0053
Brugia malayi Pre-SET motif family protein 0.0031 0.0016 0.0026
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0311 0.0482 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0044 0.0037 0.0043
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.002 0.006
Echinococcus multilocularis PHD finger protein rhinoceros 0.0034 0.002 0.002
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0053 0.0053 0.0321
Loa Loa (eye worm) hypothetical protein 0.0115 0.0156 0.1142
Mycobacterium ulcerans DNA polymerase IV 0.0044 0.0037 0.0593
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0016 0.0016
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0014 0.0014
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0367 0.0577 0.0577
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0052 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0032 0.0037
Brugia malayi jmjC domain containing protein 0.0041 0.0032 0.0154
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.0037 0.3378
Mycobacterium tuberculosis Conserved hypothetical protein 0.0044 0.0037 0.0593
Brugia malayi Disco-interacting protein 2 homolog 0.0042 0.0034 0.0172
Brugia malayi MH2 domain containing protein 0.0137 0.0193 0.144
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0092 0.0118 0.0929
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0052 0.0052
Schistosoma mansoni cpg binding protein 0.0036 0.0025 0.0029
Echinococcus multilocularis disco interacting protein 2 0.0042 0.0034 0.0034
Onchocerca volvulus 0.0174 0.0254 0.6653
Echinococcus multilocularis tar DNA binding protein 0.0073 0.0086 0.0086
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0052 0.0052
Echinococcus multilocularis cpg binding protein 0.0036 0.0025 0.0025
Onchocerca volvulus 0.0246 0.0374 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.0086 0.0583
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0096 0.0124 0.0886
Trypanosoma brucei DNA polymerase IV, putative 0.0044 0.0037 0.4352
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0044 0.0037 0.0037
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0013 0.0099
Loa Loa (eye worm) hypothetical protein 0.0174 0.0254 0.1926
Giardia lamblia Kinesin-5 0.0782 0.1268 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.002 0.0159
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0311 0.0482 1
Onchocerca volvulus 0.0096 0.0124 0.3012
Schistosoma mansoni cpg binding protein 0.0036 0.0025 0.0029
Loa Loa (eye worm) CXXC zinc finger family protein 0.0036 0.0025 0.0099
Echinococcus multilocularis geminin 0.0195 0.0289 0.0289
Loa Loa (eye worm) hypothetical protein 0.0031 0.0016 0.0026
Echinococcus granulosus GPCR family 2 0.0053 0.0053 0.0053
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0014 0.1696
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0013 0.0099
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0013 0.0099
Onchocerca volvulus Alhambra homolog 0.0034 0.002 0.012
Entamoeba histolytica deoxycytidyl transferase, putative 0.0044 0.0037 0.0293
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.0037 0.3378
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0016 0.0125
Entamoeba histolytica kinesin, putative 0.0782 0.1268 1
Schistosoma mansoni hypothetical protein 0.5234 0.8696 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0034 0.002 0.002
Loa Loa (eye worm) kinesin-like protein KLP2 0.0782 0.1268 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0027 0.0009 0.0071
Echinococcus granulosus tar DNA binding protein 0.0073 0.0086 0.0086
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0027 0.0009 0.0071
Echinococcus multilocularis lysine specific demethylase 5A 0.0041 0.0032 0.0032
Mycobacterium ulcerans DNA polymerase IV 0.0044 0.0037 0.0593
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.0037 0.3378
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0044 0.0037 0.0593
Brugia malayi Kinesin motor domain containing protein 0.0782 0.1268 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0053 0.0321
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0311 0.0482 0.3804
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0034 0.002 0.0023
Brugia malayi jmjC domain containing protein 0.011 0.0147 0.1075
Schistosoma mansoni kinesin eg-5 0.0782 0.1268 0.1458
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.016 0.0231 0.0266
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0053 0.0053 0.0053
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0016 0.0018
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0052 0.0314
Schistosoma mansoni DNA polymerase eta 0.0073 0.0085 0.0098
Brugia malayi CXXC zinc finger family protein 0.0036 0.0025 0.0099
Brugia malayi Cache domain containing protein 0.0074 0.0087 0.0597
Echinococcus granulosus peregrin 0.0034 0.002 0.002
Brugia malayi Calcitonin receptor-like protein seb-1 0.0168 0.0245 0.1849
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0053 0.0053 0.0053
Plasmodium vivax kinesin-5 0.0782 0.1268 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0052 0.0052
Echinococcus granulosus voltage dependent calcium channel subunit 0.0167 0.0243 0.0243
Schistosoma mansoni hypothetical protein 0.0195 0.0289 0.0333
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.011 0.0147 0.0147
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0044 0.0037 0.0037
Plasmodium vivax hypothetical protein, conserved 0.0034 0.002 0.0159
Echinococcus multilocularis dna polymerase kappa 0.0044 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.0168 0.0245 0.1849
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0053 0.0053 0.0053
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.011 0.0147 0.0147
Schistosoma mansoni hypothetical protein 0.0053 0.0053 0.0061
Trypanosoma brucei DNA polymerase eta, putative 0.0073 0.0085 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0016 0.0018
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0014 0.1696
Loa Loa (eye worm) RNA binding protein 0.0073 0.0086 0.0583
Trypanosoma cruzi DNA polymerase eta, putative 0.0073 0.0085 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Schistosoma mansoni cpg binding protein 0.0036 0.0025 0.0029
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0013 0.0099
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Schistosoma mansoni hypothetical protein 0.0053 0.0053 0.0061
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0167 0.0243 0.0243
Echinococcus granulosus dna polymerase kappa 0.0044 0.0037 0.0037
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.0037 0.0196
Toxoplasma gondii kinesin motor domain-containing protein 0.0782 0.1268 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0032 0.0154
Brugia malayi Bromodomain containing protein 0.0034 0.002 0.006
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.0037 0.4352
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0044 0.0037 0.4352
Echinococcus granulosus dna polymerase eta 0.0073 0.0085 0.0085
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0086 0.0099
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0086 0.0099
Entamoeba histolytica hypothetical protein 0.0027 0.0009 0.0071
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0081 0.0099 0.0114
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0086 0.0099
Echinococcus granulosus geminin 0.0195 0.0289 0.0289
Echinococcus granulosus L aminoadipate semialdehyde 0.0096 0.0124 0.0124
Loa Loa (eye worm) TAR-binding protein 0.0073 0.0086 0.0583
Echinococcus multilocularis peregrin 0.0034 0.002 0.002
Echinococcus multilocularis L aminoadipate semialdehyde 0.0096 0.0124 0.0124
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0032 0.0037
Trichomonas vaginalis set domain proteins, putative 0.0246 0.0374 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.0087 0.0597
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0032 0.0032
Echinococcus multilocularis kinesin family 1 0.6016 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0193 0.144
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0086 0.0099
Brugia malayi latrophilin 2 splice variant baaae 0.0115 0.0156 0.1142
Brugia malayi Pre-SET motif family protein 0.0216 0.0324 0.2485
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0042 0.0035 0.0276
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.0324 0.2485

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 724 nM Displacement of [125I]-PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes ChEMBL. 12067558
Ki (binding) = 724 nM Displacement of [125I]-PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes ChEMBL. 12067558

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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