Detailed information for compound 1329601

Basic information

Technical information
  • TDR Targets ID: 1329601
  • Name: propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1, 2,4-triazol-3-yl]sulfanyl]acetate
  • MW: 326.802 | Formula: C13H15ClN4O2S
  • H donors: 1 H acceptors: 3 LogP: 3.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(OC(=O)CSc1nnc(n1N)c1ccc(cc1)Cl)C
  • InChi: 1S/C13H15ClN4O2S/c1-8(2)20-11(19)7-21-13-17-16-12(18(13)15)9-3-5-10(14)6-4-9/h3-6,8H,7,15H2,1-2H3
  • InChiKey: GFGWPDKPMZJDGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • isopropyl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
  • 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]thio]acetic acid isopropyl ester
  • propan-2-yl 2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate
  • SMR000043799
  • ST5083154
  • ZINC00531759
  • MLS000082354

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
Echinococcus granulosus mothers against decapentaplegic 6 0.0037 0.0073 0.0144
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.0507 0.4157
Brugia malayi glutaminase DH11.1 0.0264 0.1897 0.1897
Loa Loa (eye worm) hypothetical protein 0.1273 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0177 0.1192 1
Loa Loa (eye worm) hypothetical protein 0.087 0.6764 0.6764
Schistosoma mansoni tar DNA-binding protein 0.0462 0.3485 0.5152
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0177 0.1192 1
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0507 0.2672
Brugia malayi hypothetical protein 0.0102 0.0593 0.0593
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0658 0.5058 0.7478
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0091 0.0507 0.4157
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0658 0.5058 1
Echinococcus granulosus dna polymerase eta 0.0044 0.0123 0.0244
Brugia malayi Isocitrate dehydrogenase 0.0177 0.1192 0.1192
Loa Loa (eye worm) MH1 domain-containing protein 0.0037 0.0073 0.0073
Brugia malayi N-terminal motif family protein 0.0371 0.2753 0.2753
Echinococcus multilocularis dna polymerase eta 0.0044 0.0123 0.0244
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0371 0.2753 1
Brugia malayi MH2 domain containing protein 0.0084 0.0444 0.0444
Mycobacterium ulcerans glutaminase 0.0264 0.1897 0.5
Echinococcus multilocularis mothers against decapentaplegic 6 0.0037 0.0073 0.0144
Schistosoma mansoni tar DNA-binding protein 0.0462 0.3485 0.5152
Brugia malayi RNA binding protein 0.0462 0.3485 0.3485
Schistosoma mansoni hypothetical protein 0.087 0.6764 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0177 0.1192 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0177 0.1192 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0403 0.3009 0.3009
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0177 0.1192 1
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0136 0.0718
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0658 0.5058 1
Schistosoma mansoni smad 0.0037 0.0073 0.0108
Trypanosoma brucei PAB1-binding protein , putative 0.0102 0.0593 0.4388
Schistosoma mansoni Smad4 0.0084 0.0444 0.0657
Brugia malayi RNA recognition motif domain containing protein 0.0462 0.3485 0.3485
Loa Loa (eye worm) MH1 domain-containing protein 0.0084 0.0444 0.0444
Loa Loa (eye worm) transcription factor SMAD2 0.1227 0.9627 0.9627
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0403 0.3009 0.3009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0658 0.5058 0.7478
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0507 0.2672
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0507 0.0749
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0177 0.1192 0.2358
Schistosoma mansoni hypothetical protein 0.0403 0.3009 0.4448
Trypanosoma cruzi PAB1-binding protein , putative 0.0102 0.0593 0.4886
Loa Loa (eye worm) hypothetical protein 0.0157 0.1031 0.1031
Brugia malayi serine/threonine-protein kinase plk-2 0.0091 0.0507 0.0507
Brugia malayi Latrophilin receptor protein 2 0.0403 0.3009 0.3009
Toxoplasma gondii isocitrate dehydrogenase 0.0177 0.1192 1
Brugia malayi ImpB/MucB/SamB family protein 0.0044 0.0123 0.0123
Loa Loa (eye worm) glutaminase 0.0264 0.1897 0.1897
Brugia malayi latrophilin 2 splice variant baaae 0.087 0.6764 0.6764
Entamoeba histolytica serine/threonine protein kinase, putative 0.0091 0.0507 1
Echinococcus multilocularis tar DNA binding protein 0.0462 0.3485 0.689
Echinococcus multilocularis mothers against decapentaplegic 2 0.0037 0.0073 0.0144
Schistosoma mansoni Smad4 0.0037 0.0073 0.0108
Brugia malayi MH2 domain containing protein 0.0084 0.0444 0.0444
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0177 0.1192 0.2358
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0507 0.2672
Brugia malayi MH1 domain containing protein 0.0084 0.0444 0.0444
Schistosoma mansoni Smad4 0.0037 0.0073 0.0108
Schistosoma mansoni DNA polymerase eta 0.0044 0.0123 0.0182
Onchocerca volvulus Serine\/threonine kinase homolog 0.0091 0.0507 0.1841
Brugia malayi hypothetical protein 0.0157 0.1031 0.1031
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0084 0.0444 0.0657
Trypanosoma brucei polo-like protein kinase 0.0091 0.0507 0.3587
Loa Loa (eye worm) glutaminase 2 0.0264 0.1897 0.1897
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0177 0.1192 0.2358
Loa Loa (eye worm) MH2 domain-containing protein 0.0037 0.0073 0.0073
Giardia lamblia Kinase, PLK 0.0091 0.0507 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0091 0.0507 0.0507
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0091 0.0507 0.1002
Loa Loa (eye worm) hypothetical protein 0.0403 0.3009 0.3009
Schistosoma mansoni hypothetical protein 0.0403 0.3009 0.4448
Brugia malayi hypothetical protein 0.0066 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0044 0.0123 0.0123
Toxoplasma gondii LsmAD domain-containing protein 0.0102 0.0593 0.4886
Leishmania major DNA polymerase eta, putative 0.0044 0.0123 0.0888
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0177 0.1192 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0507 0.2672
Brugia malayi MH2 domain containing protein 0.1227 0.9627 0.9627
Trichomonas vaginalis glutaminase, putative 0.0264 0.1897 1
Schistosoma mansoni glutaminase 0.0264 0.1897 0.2804
Echinococcus granulosus mothers against decapentaplegic 2 0.0037 0.0073 0.0144
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0658 0.5058 0.5058
Onchocerca volvulus 0.0157 0.1031 0.3746
Echinococcus multilocularis Smad4 0.0084 0.0444 0.0878
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0658 0.5058 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0462 0.3485 0.3485
Brugia malayi TAR-binding protein 0.0462 0.3485 0.3485
Schistosoma mansoni tar DNA-binding protein 0.0462 0.3485 0.5152
Echinococcus multilocularis GPCR, family 2 0.0403 0.3009 0.5949
Loa Loa (eye worm) hypothetical protein 0.0037 0.0073 0.0073
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0507 0.2672
Schistosoma mansoni smad 0.0084 0.0444 0.0657
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0091 0.0507 0.1002
Loa Loa (eye worm) TAR-binding protein 0.0462 0.3485 0.3485
Brugia malayi MH1 domain containing protein 0.0046 0.0144 0.0144
Schistosoma mansoni smad1 5 8 and 0.0084 0.0444 0.0657
Brugia malayi MH2 domain containing protein 0.0037 0.0073 0.0073
Brugia malayi MH1 domain containing protein 0.0046 0.0144 0.0144
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0177 0.1192 0.2358
Schistosoma mansoni kinase 0.0046 0.0146 0.0216
Loa Loa (eye worm) hypothetical protein 0.0102 0.0593 0.0593
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0177 0.1192 1
Leishmania major hypothetical protein, conserved 0.0102 0.0593 0.4886
Trypanosoma cruzi PAB1-binding protein , putative 0.0102 0.0593 0.4886
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0403 0.3009 0.5949
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0658 0.5058 0.7478
Schistosoma mansoni hypothetical protein 0.0403 0.3009 0.4448
Brugia malayi Smad1 0.0084 0.0444 0.0444
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0403 0.3009 0.5949
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0658 0.5058 0.5058
Loa Loa (eye worm) MH2 domain-containing protein 0.1227 0.9627 0.9627
Loa Loa (eye worm) MH2 domain-containing protein 0.0084 0.0444 0.0444
Toxoplasma gondii isocitrate dehydrogenase 0.0177 0.1192 1
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0037 0.0073 0.0265
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1273 1 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0144 0.0144
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0177 0.1192 0.1763
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0177 0.1192 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0091 0.0507 0.4157
Echinococcus multilocularis smad 0.0084 0.0444 0.0878
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0658 0.5058 1
Echinococcus granulosus GPCR family 2 0.0403 0.3009 0.5949
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0403 0.3009 0.5949
Echinococcus granulosus Smad4 0.0084 0.0444 0.0878
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0507 0.2672
Loa Loa (eye worm) RNA binding protein 0.0462 0.3485 0.3485
Trichomonas vaginalis CAMK family protein kinase 0.0091 0.0507 0.2672
Echinococcus multilocularis isocitrate dehydrogenase 0.0177 0.1192 0.2358
Loa Loa (eye worm) isocitrate dehydrogenase 0.0177 0.1192 0.1192
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0177 0.1192 0.2358
Brugia malayi isocitrate dehydrogenase 0.0177 0.1192 0.1192
Schistosoma mansoni hypothetical protein 0.0046 0.0141 0.0208
Trichomonas vaginalis CAMK family protein kinase 0.0045 0.0136 0.0718
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0046 0.0141 0.0278
Brugia malayi mothers against decapentaplegic homolog 3 0.0037 0.0073 0.0073
Echinococcus granulosus smad 0.0084 0.0444 0.0878
Loa Loa (eye worm) Smad1 0.0084 0.0444 0.0444
Schistosoma mansoni tar DNA-binding protein 0.0462 0.3485 0.5152
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0084 0.0444 0.0878
Schistosoma mansoni smad1 5 8 and 0.0084 0.0444 0.0657
Schistosoma mansoni hypothetical protein 0.0403 0.3009 0.4448
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0046 0.0141 0.0278
Echinococcus granulosus tar DNA binding protein 0.0462 0.3485 0.689
Schistosoma mansoni tar DNA-binding protein 0.0462 0.3485 0.5152
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0403 0.3009 0.5949
Echinococcus granulosus mothers against decapentaplegic 5 0.0084 0.0444 0.0878
Schistosoma mansoni smad1 5 8 and 0.0084 0.0444 0.0657
Brugia malayi Calcitonin receptor-like protein seb-1 0.1273 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0044 0.0123 0.0888
Echinococcus granulosus TGF beta signal transducer SmadC 0.0084 0.0444 0.0878
Loa Loa (eye worm) hypothetical protein 0.0371 0.2753 0.2753
Echinococcus multilocularis mothers against decapentaplegic 5 0.0084 0.0444 0.0878
Loa Loa (eye worm) nuclear factor I 0.0046 0.0144 0.0144
Brugia malayi MH1 domain containing protein 0.0084 0.0444 0.0444

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 79.4328 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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