Detailed information for compound 1352535

Basic information

Technical information
  • TDR Targets ID: 1352535
  • Name: cyclohexyl 2-[[5-[[(3-chlorophenyl)amino]meth yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acet ate
  • MW: 394.919 | Formula: C18H23ClN4O2S
  • H donors: 1 H acceptors: 3 LogP: 4.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC1CCCCC1)CSc1nnc(n1C)CNc1cccc(c1)Cl
  • InChi: 1S/C18H23ClN4O2S/c1-23-16(11-20-14-7-5-6-13(19)10-14)21-22-18(23)26-12-17(24)25-15-8-3-2-4-9-15/h5-7,10,15,20H,2-4,8-9,11-12H2,1H3
  • InChiKey: FUGNXOZPHAZONE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[[(3-chlorophenyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]thio]acetic acid cyclohexyl ester
  • cyclohexyl 2-[[5-[[(3-chlorophenyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate
  • SMR000001677
  • {5-[(3-Chloro-phenylamino)-methyl]-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid cyclohexyl ester
  • ZINC00917321
  • Oprea1_844809
  • Oprea1_392193
  • ASN 02241366
  • MLS000072724

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus carboxylesterase 5A 0.0877 1 1
Echinococcus multilocularis acetylcholinesterase 0.0877 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.0824 1
Loa Loa (eye worm) hypothetical protein 0.0877 1 1
Loa Loa (eye worm) hypothetical protein 0.0877 1 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0.0904 0.0904
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2969 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.2969 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0877 1 1
Echinococcus granulosus acetylcholinesterase 0.0877 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.2969 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.2969 1
Onchocerca volvulus 0.0148 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0877 1 1
Onchocerca volvulus 0.0148 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0214 0.0904 0.0904
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1776 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0877 1 1
Onchocerca volvulus 0.0148 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0877 1 1
Echinococcus multilocularis acetylcholinesterase 0.0877 1 1
Onchocerca volvulus 0.0148 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0192 0.0601 1
Onchocerca volvulus 0.0148 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.0601 0.3386
Loa Loa (eye worm) carboxylesterase 0.0877 1 1
Brugia malayi Carboxylesterase family protein 0.0877 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 2.53 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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