Detailed information for compound 24061

Basic information

Technical information
  • TDR Targets ID: 24061
  • Name: 8-(2-hydroxycyclohexyl)-1-phenyl-1,3,8-triaza spiro[4.5]decan-4-one
  • MW: 329.437 | Formula: C19H27N3O2
  • H donors: 2 H acceptors: 2 LogP: 2.29 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CCCCC1N1CCC2(CC1)C(=O)NCN2c1ccccc1
  • InChi: 1S/C19H27N3O2/c23-17-9-5-4-8-16(17)21-12-10-19(11-13-21)18(24)20-14-22(19)15-6-2-1-3-7-15/h1-3,6-7,16-17,23H,4-5,8-14H2,(H,20,24)
  • InChiKey: MNECXAQPOPQUGS-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 solute carrier family 18 (vesicular acetylcholine transporter), member 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus 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
Schistosoma japonicum ko:K08155 MFS transporter, DHA1 family, solute carrier family 18 (vesicular, putative 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 mansoni vesicular acetylcholine transporter 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 solute carrier family 18 (vesicular acetylcholine transporter), member 3 532 aa 504 aa 34.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.004 0.0147 1
Plasmodium vivax orotidine 5'-phosphate decarboxylase, putative 0.0127 0.0837 0.3491
Echinococcus granulosus vesicular acetylcholine transporter 0.0267 0.1948 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0059 0.0302
Brugia malayi bHLH-PAS transcription factor 0.0041 0.0147 0.0461
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0127 0.0837 0.2475
Echinococcus multilocularis vesicular acetylcholine transporter 0.0267 0.1948 1
Entamoeba histolytica hypothetical protein 0.004 0.0147 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0059 0.0186
Schistosoma mansoni hypothetical protein 0.0191 0.1341 0.6217
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.031 0.2287 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0059 0.0184
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.0392 0.2011
Trypanosoma brucei unspecified product 0.0024 0.0015 0.0069
Brugia malayi vesicular acetylcholine transporter unc-17 0.0267 0.1948 0.6084
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.0392 0.1059
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.031 0.2287 1
Loa Loa (eye worm) fli-1 protein 0.0216 0.1545 0.4726
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0024 0.0015 0.0069
Mycobacterium leprae Probable orotidine 5'-phosphate decarboxylase PyrF (OMP decarboxylase) (OMPDCase) (OMPdecase) 0.0127 0.0837 0.5
Brugia malayi Ets-domain containing protein 0.0071 0.0392 0.1223
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.0147 0.0757
Schistosoma mansoni hypothetical protein 0.004 0.0147 0.0683
Brugia malayi hypothetical protein 0.0184 0.1285 0.4013
Onchocerca volvulus 0.0041 0.0147 0.0164
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0425 0.3202 1
Schistosoma mansoni gabp alpha 0.0071 0.0392 0.1816
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.2287 1
Loa Loa (eye worm) hypothetical protein 0.0314 0.2321 0.7197
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0235 0.1204
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0267 0.1948 0.2167
Echinococcus multilocularis geminin 0.0191 0.1341 0.6883
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0267 0.1948 0.6011
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.031 0.2287 0.2287
Giardia lamblia Ribonuclease H 0.0022 0 0.5
Brugia malayi hypothetical protein 0.012 0.0783 0.2445
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0235 0.1204
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0127 0.0837 0.3879
Treponema pallidum ribonuclease H (rnhA) 0.0022 0 0.5
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0127 0.0837 0.3879
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.031 0.2287 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0059 0.0302
Brugia malayi orotate phosphoribosyltransferase family protein 0.0127 0.0837 0.2613
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0059 0.0273
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0059 0.0273
Loa Loa (eye worm) hypoxia-induced factor 1 0.0169 0.1172 0.3541
Schistosoma mansoni ets-related 0.0216 0.1545 0.716
Brugia malayi Protein kinase domain containing protein 0.0425 0.3202 1
Brugia malayi hypothetical protein 0.004 0.0147 0.046
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0127 0.0837 1
Brugia malayi PAS domain containing protein 0.0055 0.0261 0.0814
Echinococcus granulosus single minded 2 0.0041 0.0147 0.0757
Onchocerca volvulus 0.0029 0.0059 0.0066
Schistosoma mansoni hypothetical protein 0.0191 0.1341 0.6217
Echinococcus granulosus geminin 0.0191 0.1341 0.6883
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0059 0.0273
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0015 0.0069
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.0392 0.2011
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0147 0.0756
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0147 0.0683
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0127 0.0837 1
Brugia malayi Pre-SET motif family protein 0.0205 0.1453 0.4537
Schistosoma mansoni hypothetical protein 0.0293 0.2157 1
Trypanosoma brucei ingi protein (ORF1) 0.0024 0.0015 0.0069
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0015 0.0069
Entamoeba histolytica hypothetical protein 0.004 0.0147 1
Loa Loa (eye worm) hypothetical protein 0.0184 0.1285 0.3901
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0235 0.0733
Brugia malayi hypoxia-induced factor 1 0.0169 0.1172 0.366
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0261 0.1208
Entamoeba histolytica hypothetical protein 0.004 0.0147 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0059 0.0002
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.031 0.2287 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0059 0.0302
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0059 0.0273
Chlamydia trachomatis oxoacyl-ACP synthase III 0.031 0.2287 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0235 0.0559
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0235 0.1087
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0127 0.0837 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.005 0.0258
Loa Loa (eye worm) hypothetical protein 0.0061 0.031 0.0798
Trypanosoma brucei RNA helicase, putative 0.0293 0.2157 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0235 0.1087
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.2287 1
Brugia malayi Fli-1 protein 0.0216 0.1545 0.4823
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0127 0.0837 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0235 0.1204
Schistosoma mansoni vesicular acetylcholine transporter 0.0267 0.1948 0.9031
Toxoplasma gondii orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase 0.0127 0.0837 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0235 0.1087
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0059 0.0704
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0235 0.1204
Brugia malayi Ets-domain containing protein 0.0071 0.0392 0.1223
Mycobacterium ulcerans orotidine 5'-phosphate decarboxylase 0.0127 0.0837 0.3221
Onchocerca volvulus 0.0233 0.1678 0.1866
Trichomonas vaginalis set domain proteins, putative 0.0233 0.1678 1
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0127 0.0837 0.4295
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0147 0.0756
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0205 0.1453 0.4435
Schistosoma mansoni single-minded 0.0055 0.0261 0.1208
Onchocerca volvulus 0.1152 0.8989 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0127 0.0837 0.4295

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1000 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295
IC50 (binding) = 1000 nM Inhibition of active transport of [3H]-Acetylcholine using purified Torpedo californica synaptic vesicles ChEMBL. 2724295

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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