Detailed information for compound 1375016

Basic information

Technical information
  • TDR Targets ID: 1375016
  • Name: propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1, 2,4-triazol-3-yl]sulfanyl]acetate
  • MW: 339.84 | Formula: C15H18ClN3O2S
  • H donors: 0 H acceptors: 3 LogP: 3.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCC(=O)OC(C)C)nnc1c1cccc(c1)Cl
  • InChi: 1S/C15H18ClN3O2S/c1-4-19-14(11-6-5-7-12(16)8-11)17-18-15(19)22-9-13(20)21-10(2)3/h5-8,10H,4,9H2,1-3H3
  • InChiKey: SEKANYVUKBDSHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • isopropyl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
  • 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]thio]acetic acid isopropyl ester
  • propan-2-yl 2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate
  • isopropyl {[5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]thio}acetate
  • ZINC01076956
  • MLS000065118
  • SMR000078539

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0039 0 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.0166 0.0187
Loa Loa (eye worm) hypothetical protein 0.0392 0.4474 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0062 0.0204
Loa Loa (eye worm) hypothetical protein 0.0043 0.0062 0.0138
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0095 0.0718 0.2369
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0377 0.0842
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0199 0.203 0.4536
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0193 0.1956 0.437
Mycobacterium tuberculosis Conserved protein 0.0043 0.0062 0.0204
Mycobacterium tuberculosis Conserved protein 0.0043 0.0062 0.0204
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0062 0.0204
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.0777 0.1738
Echinococcus granulosus tumor protein p63 0.0353 0.399 0.8916
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0192 0.1945 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0062 0.0317
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0062 0.0069
Loa Loa (eye worm) hypothetical protein 0.01 0.0777 0.1738
Schistosoma mansoni peptidylglycine monooxygenase 0.0392 0.4474 0.5022
Toxoplasma gondii ABC1 family protein 0.0043 0.0062 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0062 0.0138
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0062 0.0138
Brugia malayi DOMON domain containing protein 0.0075 0.0461 0.103
Brugia malayi beta-lactamase family protein 0.0043 0.0062 0.0138
Schistosoma mansoni hypothetical protein 0.037 0.42 0.4715
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0062 0.0204
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0062 0.0138
Echinococcus multilocularis geminin 0.037 0.42 0.42
Loa Loa (eye worm) DOMON domain-containing protein 0.0075 0.0461 0.103
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0392 0.4474 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0062 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0062 0.0138
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0062 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0742 0.8909 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0062 0.0317
Loa Loa (eye worm) hypothetical protein 0.0043 0.0062 0.0138
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0062 0.0317
Schistosoma mansoni hypothetical protein 0.0068 0.0377 0.0423
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0062 0.0317
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0392 0.4474 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0062 0.0317
Brugia malayi beta-lactamase family protein 0.0043 0.0062 0.0138
Schistosoma mansoni memapsin-2 (A01 family) 0.0462 0.5362 0.6019
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0392 0.4474 0.5022
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.0777 0.1738
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0062 0.0317
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0062 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0166 0.0372
Trichomonas vaginalis esterase, putative 0.0043 0.0062 0.0317
Loa Loa (eye worm) DOMON domain-containing protein 0.0075 0.0461 0.103
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0039 0 0.5
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0192 0.1945 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0062 0.0204
Loa Loa (eye worm) hypothetical protein 0.0068 0.0377 0.0842
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3031 1
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0392 0.4474 0.4474
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0039 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0062 0.0062
Brugia malayi beta-lactamase 0.0043 0.0062 0.0138
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0039 0 0.5
Onchocerca volvulus 0.0075 0.0461 1
Leishmania major hypothetical protein, conserved 0.0043 0.0062 1
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0062 0.0204
Mycobacterium ulcerans lipase LipD 0.0043 0.0062 0.0317
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0062 0.0204
Mycobacterium ulcerans hypothetical protein 0.0043 0.0062 0.0317
Loa Loa (eye worm) hypothetical protein 0.0043 0.0062 0.0138
Loa Loa (eye worm) DOMON domain-containing protein 0.0075 0.0461 0.103
Schistosoma mansoni hypothetical protein 0.037 0.42 0.4715
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0062 1
Brugia malayi DOMON domain containing protein 0.0075 0.0461 0.103
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0062 0.0317
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.0777 0.1738
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0062 0.0069
Onchocerca volvulus 0.0052 0.0166 0.2619
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0095 0.0718 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0062 0.0317
Onchocerca volvulus 0.0075 0.0461 1
Loa Loa (eye worm) hypothetical protein 0.0392 0.4474 1
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0192 0.1945 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0062 0.0204
Echinococcus granulosus geminin 0.037 0.42 0.9387
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0062 0.0138
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0062 0.0204
Loa Loa (eye worm) hypothetical protein 0.0043 0.0062 0.0138
Brugia malayi DOMON domain containing protein 0.0075 0.0461 0.103
Loa Loa (eye worm) hypothetical protein 0.0043 0.0062 0.0138
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0392 0.4474 1
Echinococcus multilocularis tumor protein p63 0.0353 0.399 0.399
Treponema pallidum exodeoxyribonuclease (exoA) 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2936 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 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) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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