Detailed information for compound 1417807

Basic information

Technical information
  • TDR Targets ID: 1417807
  • Name: N-[[5-[2-(cyclohexylamino)-2-oxoethyl]sulfany l-4-methyl-1,2,4-triazol-3-yl]methyl]-4-metho xybenzamide
  • MW: 417.525 | Formula: C20H27N5O3S
  • H donors: 2 H acceptors: 4 LogP: 2.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1C)SCC(=O)NC1CCCCC1
  • InChi: 1S/C20H27N5O3S/c1-25-17(12-21-19(27)14-8-10-16(28-2)11-9-14)23-24-20(25)29-13-18(26)22-15-6-4-3-5-7-15/h8-11,15H,3-7,12-13H2,1-2H3,(H,21,27)(H,22,26)
  • InChiKey: BAXJLAKRDJWIQB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[[5-[2-(cyclohexylamino)-2-oxo-ethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide
  • N-[[5-[[2-(cyclohexylamino)-2-oxoethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
  • N-[[5-[[2-(cyclohexylamino)-2-keto-ethyl]thio]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide
  • ZINC00813768
  • BAS 08851066

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
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
Chlamydia trachomatis DNA ligase 0.0063 0.396 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.5371 0.5371
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0063 0.396 0.5
Brugia malayi DKFZp564C0469 protein 0.0063 0.396 0.396
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.5371 1
Brugia malayi topoisomerase 0.0063 0.396 0.396
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0139 0.0259
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.4844 0.4844
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1881 0.1881
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.5371 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0139 0.0139
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0063 0.396 1
Trichomonas vaginalis replication factor C large subunit, putative 0.0063 0.396 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.4844 0.4844
Brugia malayi Pax transcription activation domain interacting protein 0.0063 0.396 0.396
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0139 0.0139
Loa Loa (eye worm) hypothetical protein 0.0056 0.3382 0.3382
Loa Loa (eye worm) hypothetical protein 0.0063 0.396 0.396
Schistosoma mansoni topbp1 0.0063 0.396 0.7372
Brugia malayi TAR-binding protein 0.0073 0.4844 0.4844
Plasmodium falciparum replication factor C subunit 1, putative 0.0063 0.396 1
Schistosoma mansoni hypothetical protein 0.0018 0.0139 0.0259
Brugia malayi hypothetical protein 0.0063 0.396 0.396
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.396 0.7372
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.3382 0.3382
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0139 0.0139
Giardia lamblia Replication factor C, subunit 1 0.0063 0.396 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.396 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.396 0.396
Loa Loa (eye worm) hypothetical protein 0.0038 0.1881 0.1881
Loa Loa (eye worm) hypothetical protein 0.0063 0.396 0.396
Schistosoma mansoni chromosome transmission fidelity factor 0.0063 0.396 0.7372
Echinococcus granulosus transcription factor Dp 1 0.0046 0.2536 0.4721
Trypanosoma cruzi hypothetical protein, conserved 0.0063 0.396 0.7372
Toxoplasma gondii ATPase, AAA family protein 0.0063 0.396 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0063 0.396 0.396
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.3382 0.3382
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4844 0.9019
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4844 0.9019
Schistosoma mansoni DNA ligase IV 0.0063 0.396 0.7372
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.5371 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0063 0.396 0.5
Schistosoma mansoni hypothetical protein 0.0038 0.1881 0.3502
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.2536 0.4721
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0063 0.396 0.5
Brugia malayi RNA binding protein 0.0073 0.4844 0.4844
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0063 0.396 0.7372
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0063 0.396 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.396 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0139 0.0259
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0063 0.396 0.5
Loa Loa (eye worm) hypothetical protein 0.0063 0.396 0.396
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4844 0.9019
Echinococcus multilocularis tar DNA binding protein 0.0073 0.4844 0.9019
Echinococcus multilocularis GPCR, family 2 0.0018 0.0139 0.0259
Treponema pallidum DNA ligase (lig) 0.0063 0.396 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.396 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0139 0.0259
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0139 0.0259
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.5371 1
Brugia malayi hypothetical protein 0.0063 0.396 0.396
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0063 0.396 0.7372
Onchocerca volvulus 0.0063 0.396 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.396 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0135 1 1
Echinococcus multilocularis nibrin 0.0063 0.396 0.7372
Loa Loa (eye worm) hypothetical protein 0.0063 0.396 0.396
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.5371 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.5371 1
Loa Loa (eye worm) RNA binding protein 0.0073 0.4844 0.4844
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Echinococcus granulosus replication factor c subunit 1 0.0063 0.396 0.7372
Echinococcus granulosus nibrin 0.0063 0.396 0.7372
Echinococcus multilocularis replication factor c subunit 1 0.0063 0.396 0.7372
Trichomonas vaginalis conserved hypothetical protein 0.0063 0.396 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4844 0.9019
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0063 0.396 0.5
Echinococcus granulosus GPCR family 2 0.0018 0.0139 0.0259
Trypanosoma cruzi FHA domain containing protein, putative 0.0063 0.396 0.7372
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0139 0.0259
Schistosoma mansoni topbp1 0.0063 0.396 0.7372
Schistosoma mansoni hypothetical protein 0.0018 0.0139 0.0259
Schistosoma mansoni tar DNA-binding protein 0.0073 0.4844 0.9019
Loa Loa (eye worm) TAR-binding protein 0.0073 0.4844 0.4844
Loa Loa (eye worm) hypothetical protein 0.0063 0.396 0.396
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0063 0.396 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.5371 1
Echinococcus granulosus tar DNA binding protein 0.0073 0.4844 0.9019
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.5371 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.5371 0.5371
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0139 0.0139
Plasmodium vivax replication factor C subunit 1, putative 0.0063 0.396 1
Schistosoma mansoni hypothetical protein 0.0018 0.0139 0.0259
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.3382 0.3382

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 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
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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