Detailed information for compound 1312741

Basic information

Technical information
  • TDR Targets ID: 1312741
  • Name: 2-[(4-cyclohexyl-5-pyridin-3-yl-1,2,4-triazol -3-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)eth anone
  • MW: 399.553 | Formula: C21H29N5OS
  • H donors: 0 H acceptors: 4 LogP: 3.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCCCN1C(=O)CSc1nnc(n1C1CCCCC1)c1cccnc1
  • InChi: 1S/C21H29N5OS/c1-16-8-5-6-13-25(16)19(27)15-28-21-24-23-20(17-9-7-12-22-14-17)26(21)18-10-3-2-4-11-18/h7,9,12,14,16,18H,2-6,8,10-11,13,15H2,1H3
  • InChiKey: GGBMYZPLSFXZAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-cyclohexyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1-piperidyl)ethanone
  • 2-[[4-cyclohexyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]-1-(2-methyl-1-piperidinyl)ethanone
  • 2-[[4-cyclohexyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]-1-(2-methyl-1-piperidyl)ethanone
  • SMR000002826
  • ASN 04026717
  • MLS000032659
  • 2-(4-Cyclohexyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0115 0.4135 1
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0014 0.0179 0.0434
Loa Loa (eye worm) hypothetical protein 0.018 0.672 0.6715
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.0575 1
Entamoeba histolytica P-glycoprotein-5 0.0024 0.0575 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2436 0.3625
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2436 0.3625
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0014 0.0179 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0115 0.4135 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0115 0.4135 1
Trichomonas vaginalis abcb9, putative 0.0024 0.0575 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0179 0.0164
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.0575 1
Schistosoma mansoni hypothetical protein 0.0084 0.2913 0.4335
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0115 0.4135 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0014 0.0179 0.024
Echinococcus granulosus multidrug resistance protein 1 0.0017 0.0292 0.0518
Brugia malayi Latrophilin receptor protein 2 0.0084 0.2913 0.2902
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.0575 0.1216
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.0575 0.1216
Loa Loa (eye worm) hypothetical protein 0.0024 0.056 0.0545
Schistosoma mansoni isocitrate dehydrogenase 0.0014 0.0179 0.0267
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2436 0.2424
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.0575 0.1216
Loa Loa (eye worm) RNA binding protein 0.0071 0.2436 0.2424
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.0575 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0084 0.2913 0.2902
Trichomonas vaginalis abcb9, putative 0.0024 0.0575 1
Entamoeba histolytica P-glycoprotein-1 0.0024 0.0575 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0024 0.0575 0.1216
Schistosoma mansoni hypothetical protein 0.0084 0.2913 0.4335
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0115 0.4135 1
Schistosoma mansoni hypothetical protein 0.018 0.672 1
Toxoplasma gondii isocitrate dehydrogenase 0.0115 0.4135 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0024 0.0575 0.1216
Schistosoma mansoni hypothetical protein 0.0084 0.2913 0.4335
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2513 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0014 0.0179 0.0164
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0024 0.0575 0.139
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.0575 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.0575 0.1216
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0024 0.0575 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2436 0.2424
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1657 0.2466
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0014 0.0179 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0014 0.0179 0.024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1657 0.2466
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Schistosoma mansoni ABC transporter 0.001 0.0015 0.0023
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2513 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0014 0.0179 0.04
Loa Loa (eye worm) isocitrate dehydrogenase 0.0115 0.4135 0.4126
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0014 0.0179 0.024
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.0575 0.1216
Schistosoma mansoni hypothetical protein 0.0084 0.2913 0.4335
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1657 0.1644
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.0575 1
Echinococcus multilocularis multidrug resistance protein 1 0.0024 0.0575 0.1216
Echinococcus granulosus GPCR family 2 0.0084 0.2913 0.6984
Trichomonas vaginalis ABC transporter, putative 0.0024 0.0575 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1657 0.3885
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2436 0.3625
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1657 0.3885
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.0575 0.1216
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0024 0.0575 0.1216
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0011 0.0082 0.0122
Echinococcus granulosus multidrug resistance protein 1 0.0017 0.0292 0.0518
Plasmodium falciparum multidrug resistance protein 1 0.0024 0.0575 0.1216
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0024 0.056 0.1178
Leishmania major isocitrate dehydrogenase, putative 0.0014 0.0179 0.024
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0084 0.2913 0.6984
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.0575 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0084 0.2913 0.2902
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0115 0.4135 1
Leishmania major p-glycoprotein 0.0024 0.0575 0.1216
Brugia malayi Calcitonin receptor-like protein seb-1 0.0264 1 1
Plasmodium vivax multidrug resistance protein 1, putative 0.0024 0.0575 0.1216
Echinococcus multilocularis isocitrate dehydrogenase 0.0115 0.4135 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0084 0.2913 0.6984
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2513 0.5997
Brugia malayi ABC transporter family protein 0.0024 0.0575 0.056
Schistosoma mansoni multidrug resistance protein 0.0024 0.0575 0.0856
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.0575 1
Entamoeba histolytica P-glyco protein 6, putative 0.0024 0.0575 1
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.0575 0.1216
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2436 0.2424
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0264 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2513 0.5997
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0024 0.0575 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0017 0.0292 0.2845
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0014 0.0179 0.0164
Brugia malayi RNA binding protein 0.0071 0.2436 0.2424
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0115 0.4135 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0115 0.4135 0.6154
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0115 0.4135 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0014 0.0179 0.1973
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0024 0.0575 0.056
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.0575 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2513 0.5997
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1657 0.2466
Echinococcus multilocularis multidrug resistance protein 1 0.0017 0.0292 0.0518
Entamoeba histolytica P-glycoprotein 5, putative 0.0024 0.0575 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0115 0.4135 1
Echinococcus multilocularis multidrug resistance protein 1 0.0024 0.0575 0.1216
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.0575 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0014 0.0179 0.0164
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2436 0.3625
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2513 0.6077
Schistosoma mansoni multidrug resistance protein 0.0024 0.0575 0.0856
Schistosoma mansoni unc-13 (munc13) 0.0014 0.0179 0.0267
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0115 0.4135 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0115 0.4135 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.2913 0.2902
Echinococcus granulosus tar DNA binding protein 0.0071 0.2436 0.5808
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1657 0.3885
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.0575 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0115 0.4135 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0115 0.4135 1
Brugia malayi multidrug resistance protein 3 0.0024 0.0575 0.056
Trichomonas vaginalis ABC transporter, putative 0.0024 0.0575 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0575 0.056
Toxoplasma gondii isocitrate dehydrogenase 0.0115 0.4135 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0024 0.0575 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0014 0.0179 0.0164
Brugia malayi Isocitrate dehydrogenase 0.0115 0.4135 0.4126
Brugia malayi latrophilin 2 splice variant baaae 0.018 0.672 0.6715
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2513 0.374
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0024 0.0575 0.056
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0024 0.0575 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0024 0.0575 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2513 0.374
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1657 0.1644
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.0575 0.1216
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2513 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1657 0.3885
Entamoeba histolytica P-glycoprotein-2, putative 0.0024 0.0575 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.0575 0.1216
Brugia malayi isocitrate dehydrogenase 0.0115 0.4135 0.4126
Brugia malayi Probable isocitrate dehydrogenase 0.0014 0.0179 0.0164
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0014 0.0179 0.024
Schistosoma mansoni smdr2 0.0024 0.0575 0.0856
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0084 0.2913 0.6984
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2513 0.5997
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0014 0.0179 0.0267
Echinococcus granulosus multidrug resistance protein 1 0.0024 0.0575 0.1216
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2436 0.5808
Trichomonas vaginalis ABC transporter, putative 0.0024 0.0575 1
Giardia lamblia ABC transporter 0.0011 0.0067 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0024 0.0575 0.1216
Echinococcus multilocularis ATP binding cassette sub family B 0.0024 0.056 0.1178
Entamoeba histolytica P-glycoprotein-2 0.0024 0.0575 1
Trichomonas vaginalis taga, putative 0.0024 0.0575 1
Trichomonas vaginalis ABC transporter, putative 0.0024 0.0575 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0024 0.0575 0.1216
Brugia malayi Probable isocitrate dehydrogenase 0.0014 0.0179 0.0164
Onchocerca volvulus 0.0024 0.0575 0.5
Trichomonas vaginalis abcb9, putative 0.0024 0.0575 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2436 0.3625
Brugia malayi TAR-binding protein 0.0071 0.2436 0.2424
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0084 0.2913 0.6984
Schistosoma mansoni multidrug resistance protein 0.0024 0.0575 0.0856
Entamoeba histolytica P-glycoprotein-2 0.0024 0.0575 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0024 0.0575 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0575 0.056
Echinococcus multilocularis GPCR, family 2 0.0084 0.2913 0.6984

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference

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

No literature references available for this target.

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