Detailed information for compound 1361627

Basic information

Technical information
  • TDR Targets ID: 1361627
  • Name: N-cyclohexyl-3-ethylsulfanyl-2-(4-methylpheny l)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-car boxamide
  • MW: 412.591 | Formula: C23H32N4OS
  • H donors: 1 H acceptors: 1 LogP: 4.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSC1=NC2(N=C1c1ccc(cc1)C)CCN(CC2)C(=O)NC1CCCCC1
  • InChi: 1S/C23H32N4OS/c1-3-29-21-20(18-11-9-17(2)10-12-18)25-23(26-21)13-15-27(16-14-23)22(28)24-19-7-5-4-6-8-19/h9-12,19H,3-8,13-16H2,1-2H3,(H,24,28)
  • InChiKey: OKBKLULMAJMTOT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclohexyl-3-(ethylthio)-2-(4-methylphenyl)-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
  • E972-0536
  • NCGC00127335-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
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
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0118 0.0201 0.0201
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.029 0.0719 0.0529
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3256 0.9644 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.029 0.0719 0.1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0457 0.1221 0.2905
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1285 0.3713 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0457 0.1221 0.2905
Treponema pallidum pyruvate carboxylase subunit B 0.0118 0.0201 0.5
Schistosoma mansoni pyruvate carboxylase 0.1285 0.3713 0.3697
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0118 0.0201 0.0176
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1285 0.3713 1
Echinococcus granulosus tumor protein p63 0.0408 0.1073 0.1073
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0118 0.0201 0.0201
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0118 0.0201 0.0201
Trypanosoma brucei unspecified product 0.0845 0.2388 0.2232
Loa Loa (eye worm) acetyltransferase 0.0175 0.0372 0.0361
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1285 0.3713 0.3697
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0457 0.1221 0.1041
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0457 0.1221 0.2905
Echinococcus granulosus Biotin lipoyl attachment 0.0118 0.0201 0.0201
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2442 0.7194 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0457 0.1221 0.172
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1285 0.3713 0.3713
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.0372 0.0348
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0457 0.1221 0.1221
Leishmania major carboxylase, putative 0.1285 0.3713 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase 0.2089 0.6132 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1285 0.3713 0.5922
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3374 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1285 0.3713 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0457 0.1221 0.2905
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.029 0.0719 0.0874
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0457 0.1221 0.1041
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0 0.5
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.029 0.0719 0.1476
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0457 0.1221 0.2905
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0575 0.1577 0.5
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1285 0.3713 0.3584
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1285 0.3713 1
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0457 0.1221 0.3233
Leishmania major carbamoyl-phosphate synthase, putative 0.029 0.0719 0.0529
Schistosoma mansoni aspartate carbamoyltransferase 0.029 0.0719 0.0696
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1285 0.3713 0.3584
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0457 0.1221 0.1041
Loa Loa (eye worm) hypothetical protein 0.0118 0.0201 0.0183
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0457 0.1221 0.2905
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0118 0.0201 0.0176
Schistosoma mansoni carbamoyl-phosphate synthetase 0.029 0.0719 0.0696
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0118 0.0201 0.0176
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.029 0.0719 0.1476
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0457 0.1221 0.2905
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3374 1 1
Leishmania major acetyl-CoA carboxylase, putative 0.3374 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1285 0.3713 0.5922
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0457 0.1221 0.1221
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0372 0.0175
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0 0.5
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0457 0.1221 0.2905
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0118 0.0201 0.0279
Toxoplasma gondii carbamoylphosphate synthetase 0.029 0.0719 0.0719
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1285 0.3713 0.3584
Trypanosoma brucei acetyl-CoA carboxylase 0.3374 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0457 0.1221 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0457 0.1221 0.2905
Toxoplasma gondii pyruvate carboxylase 0.1285 0.3713 0.3713
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0457 0.1221 0.172
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0457 0.1221 0.172
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0118 0.0201 0.0176
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0118 0.0201 0.0201
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0457 0.1221 0.1199
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0575 0.1577 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.0201 0.0183
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0118 0.0201 0.0201
Schistosoma mansoni acetyl-CoA carboxylase 0.3374 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1285 0.3713 1
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0372 0.0181
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1285 0.3713 1
Chlamydia trachomatis biotin carboxylase 0.1167 0.3357 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3374 1 1
Echinococcus multilocularis tumor protein p63 0.0408 0.1073 0.089
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0457 0.1221 0.2905
Plasmodium falciparum carbamoyl phosphate synthetase 0.029 0.0719 0.0742
Schistosoma mansoni carbamoyl-phosphate synthetase 0.029 0.0719 0.0696
Onchocerca volvulus 0.006 0.0025 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0457 0.1221 0.1041
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.029 0.0719 0.0874
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0357 0.0357
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1285 0.3713 0.3584
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0118 0.0201 0.0201
Brugia malayi Carboxyl transferase domain containing protein 0.3256 0.9644 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1285 0.3713 0.3697
Loa Loa (eye worm) hypothetical protein 0.0118 0.0201 0.0183
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2442 0.7194 1
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0118 0.0201 0.0201
Mycobacterium ulcerans pyruvate carboxylase 0.1285 0.3713 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0457 0.1221 0.2905
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0118 0.0201 0.0279
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1285 0.3713 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0224 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.636 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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.

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