Detailed information for compound 1437306

Basic information

Technical information
  • TDR Targets ID: 1437306
  • Name: 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1, 2,4-triazol-3-yl]sulfanyl]-N-cycloheptylaceta mide
  • MW: 480.647 | Formula: C21H32N6O3S2
  • H donors: 2 H acceptors: 5 LogP: 3.26 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1N)SCC(=O)NC1CCCCCC1)CC
  • InChi: 1S/C21H32N6O3S2/c1-3-26(4-2)32(29,30)18-13-9-10-16(14-18)20-24-25-21(27(20)22)31-15-19(28)23-17-11-7-5-6-8-12-17/h9-10,13-14,17H,3-8,11-12,15,22H2,1-2H3,(H,23,28)
  • InChiKey: VLBVCHVCYIOYRV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptyl-acetamide
  • 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-cycloheptylacetamide
  • 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]thio]-N-cycloheptyl-acetamide
  • 2-[[4-amino-5-[3-(diethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptyl-ethanamide
  • SMR000151756
  • MLS000564215
  • T0515-2289

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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 multilocularis o acyltransferase (membrane bound) domain 0.0469 0.0845 0.0845
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0048 0.0048
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0469 0.0845 0.0845
Treponema pallidum alginate O-acetylation protein (algI) 0.0469 0.0845 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0016 0.5309
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0048 0.0048
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0047 0.0047
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0469 0.0845 0.0845
Schistosoma mansoni lipoxygenase 0.0081 0.013 0.013
Trypanosoma cruzi glycerol uptake protein, putative 0.0469 0.0845 1
Schistosoma mansoni polycystin 1-related 0.0019 0.0017 0.0017
Brugia malayi diacylglycerol acyltransferase 0.0469 0.0845 0.0845
Schistosoma mansoni lipoxygenase 0.0115 0.0194 0.0194
Entamoeba histolytica hypothetical protein 0.0469 0.0845 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.0194 0.0194
Loa Loa (eye worm) hypothetical protein 0.0469 0.0845 0.0845
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0047 0.0047
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.0076 0.0076
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0469 0.0845 0.0845
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0247 0.0247
Schistosoma mansoni hypothetical protein 0.0469 0.0845 0.0845
Leishmania major glycerol uptake protein, putative 0.0469 0.0845 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0469 0.0845 0.0845
Brugia malayi Cytochrome P450 family protein 0.0014 0.0007 0.0007
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0048 0.0394
Brugia malayi MBOAT family protein 0.0469 0.0845 0.0845
Loa Loa (eye worm) hypothetical protein 0.0469 0.0845 0.0845
Loa Loa (eye worm) cytochrome P450 0.0014 0.0007 0.0007
Brugia malayi acetyltransferase, GNAT family protein 0.0142 0.0243 0.0243
Echinococcus granulosus RUN 0.0019 0.0017 0.0017
Schistosoma mansoni cytochrome P450 0.0014 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0019 0.0017 0.0017
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0017 0.0017
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0469 0.0845 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0469 0.0845 0.0845
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0059 0.0059
Trypanosoma cruzi GUP1, putative 0.0469 0.0845 1
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0469 0.0845 0.0845
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0469 0.0845 0.0845
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0469 0.0845 0.0845
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0247 0.0247
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0016 0.01
Entamoeba histolytica hypothetical protein 0.0036 0.0047 0.0383
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0048 0.0048
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0016 0.0016
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0469 0.0845 0.0845
Trichomonas vaginalis conserved hypothetical protein 0.0469 0.0845 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0048 0.049
Schistosoma mansoni ap endonuclease 0.0018 0.0016 0.0016
Brugia malayi hypothetical protein 0.0036 0.0047 0.0047
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0016 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0469 0.0845 1
Loa Loa (eye worm) hhat protein 0.0469 0.0845 0.0845
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.5443 1 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0469 0.0845 0.0845
Echinococcus multilocularis 0.0014 0.0007 0.0007
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0022 0.0023 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.025 0.025
Loa Loa (eye worm) MBOAT family protein 0.5443 1 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0048 0.0048
Echinococcus multilocularis zinc finger protein 0.4974 0.9137 0.9137
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0048 0.049
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.5443 1 1
Loa Loa (eye worm) hhat protein 0.0469 0.0845 0.0845
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0059 0.0611
Brugia malayi Cytochrome P450 family protein 0.0022 0.0023 0.0023
Schistosoma mansoni loxhd1 0.0019 0.0017 0.0017
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0142 0.0243 0.0243
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0023 0.0023
Trichomonas vaginalis transmembrane protein nessy, putative 0.0469 0.0845 1
Echinococcus granulosus o acyltransferase membrane bound domain 0.0469 0.0845 0.0845
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0047 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.0469 0.0845 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0048 0.0394
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0016 0.01
Echinococcus granulosus cytochrome P450 2K1 0.0014 0.0007 0.0007
Trypanosoma cruzi glycerol uptake protein, putative 0.0469 0.0845 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0016 0.0016
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0048 0.0048
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0142 0.0243 0.0243
Echinococcus granulosus o acyltransferase membrane bound domain 0.0469 0.0845 0.0845
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0048 0.0394
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0469 0.0845 1
Echinococcus granulosus muscleblind protein 0.0145 0.025 0.025
Trypanosoma cruzi cytochrome P450, putative 0.0022 0.0023 0.0188
Trypanosoma brucei cytochrome P450, putative 0.0022 0.0023 0.0188
Schistosoma mansoni hypothetical protein 0.0014 0.0007 0.0007
Brugia malayi hypothetical protein 0.0019 0.0017 0.0017
Echinococcus multilocularis muscleblind protein 1 0.0145 0.025 0.025
Echinococcus multilocularis neuropeptide s receptor 0.045 0.0811 0.0811
Leishmania major glycerol uptake protein, putative 0.0469 0.0845 1
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0052 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0469 0.0845 1
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0017 0.0017
Schistosoma mansoni rab6-interacting 0.0019 0.0017 0.0017
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0469 0.0845 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Schistosoma mansoni hypothetical protein 0.0036 0.0047 0.0047
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0017 0.0017
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0016 0.01
Brugia malayi Doublecortin family protein 0.0019 0.0017 0.0017
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0016 1
Leishmania major glycerol uptake protein, putative 0.0469 0.0845 1
Echinococcus granulosus neuropeptide receptor A26 0.045 0.0811 0.0811
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0469 0.0845 1
Brugia malayi cytochrome P450 0.0014 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0019 0.0017 0.0017
Schistosoma mansoni ap endonuclease 0.0018 0.0016 0.0016
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0469 0.0845 0.0845
Brugia malayi MH2 domain containing protein 0.0144 0.0247 0.0247
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0016 0.0016
Brugia malayi MBOAT family protein 0.0469 0.0845 0.0845
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0052 0.0439
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0016 0.0016
Echinococcus granulosus neuropeptide s receptor 0.045 0.0811 0.0811
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0048 0.0048
Brugia malayi MBOAT family protein 0.0469 0.0845 0.0845
Entamoeba histolytica hypothetical protein 0.0036 0.0047 0.0383
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0048 0.0394
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0059 0.0516
Trichomonas vaginalis porcupine, putative 0.0469 0.0845 1
Entamoeba histolytica hypothetical protein 0.0036 0.0047 0.0383
Entamoeba histolytica hypothetical protein, conserved 0.0469 0.0845 1
Brugia malayi hypothetical protein 0.0019 0.0017 0.0017
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0469 0.0845 0.0845
Loa Loa (eye worm) hypothetical protein 0.0036 0.0048 0.0048
Schistosoma mansoni sterol O-acyltransferase 1 0.0469 0.0845 0.0845
Brugia malayi Muscleblind-like protein 0.0145 0.025 0.025
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0048 0.8968
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0048 0.0048
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0469 0.0845 1
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0017 0.002
Toxoplasma gondii hypothetical protein 0.0469 0.0845 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Brugia malayi MBOAT family protein 0.0469 0.0845 0.0845
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0048 0.0048
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0469 0.0845 0.0845
Trypanosoma brucei glycerol uptake protein, putative 0.0469 0.0845 1
Brugia malayi Cytochrome P450 family protein 0.0022 0.0023 0.0023
Echinococcus multilocularis RUN 0.0019 0.0017 0.0017
Echinococcus granulosus sterol O acyltransferase 1 0.0469 0.0845 0.0845
Entamoeba histolytica vacuolar protein sorting 26 0.0469 0.0845 1
Loa Loa (eye worm) MBOAT family protein 0.0469 0.0845 0.0845
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0059 0.0516
Loa Loa (eye worm) hypothetical protein 0.0145 0.025 0.025
Echinococcus multilocularis muscleblind protein 0.0145 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.0469 0.0845 0.0845
Trypanosoma cruzi GUP1, putative 0.0469 0.0845 1
Loa Loa (eye worm) acetyltransferase 0.0142 0.0243 0.0243
Loa Loa (eye worm) hypothetical protein 0.0019 0.0017 0.0017
Leishmania major glycerol uptake protein, putative 0.0469 0.0845 1
Loa Loa (eye worm) CYP4Cod1 0.0022 0.0023 0.0023
Onchocerca volvulus 0.0469 0.0845 1
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0469 0.0845 0.0845
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0048 0.0048
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.1784 0.1784
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0016 0.01
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0048 0.049
Leishmania major glycerol uptake protein, putative 0.0469 0.0845 1
Leishmania major cytochrome p450-like protein 0.0022 0.0023 0.0188
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0017 0.002
Schistosoma mansoni zinc finger protein 0.5443 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.0194 0.0194
Entamoeba histolytica hypothetical protein 0.0036 0.0047 0.0383
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0469 0.0845 0.0845
Trichomonas vaginalis conserved hypothetical protein 0.0469 0.0845 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0016 0.01
Mycobacterium leprae putative cytochrome p450 0.0014 0.0007 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Brugia malayi Cytochrome P450 family protein 0.0051 0.0076 0.0076
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0017 0.0017
Leishmania major hypothetical protein, conserved 0.0469 0.0845 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.0845 0.0845
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0469 0.0845 0.0845
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0048 0.049
Mycobacterium leprae Conserved hypothetical protein 0.0014 0.0007 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0023 0.0023
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0052 0.0439
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0469 0.0845 0.0845
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0059 0.0611
Loa Loa (eye worm) MBOAT family protein 0.0469 0.0845 0.0845
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0469 0.0845 0.0845
Schistosoma mansoni rab6-interacting 0.0019 0.0017 0.0017
Echinococcus multilocularis neuropeptide receptor A26 0.045 0.0811 0.0811
Trypanosoma brucei glycerol uptake protein, putative 0.0469 0.0845 1
Brugia malayi Hhat protein 0.0469 0.0845 0.0845
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.0235 0.0235
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0469 0.0845 0.0845
Trypanosoma cruzi cytochrome P450, putative 0.0022 0.0023 0.0188
Echinococcus granulosus zinc finger protein 0.4974 0.9137 0.9137
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0059 0.0516
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0469 0.0845 0.0845
Trypanosoma cruzi glycerol uptake protein, putative 0.0469 0.0845 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.