Detailed information for compound 1446999

Basic information

Technical information
  • TDR Targets ID: 1446999
  • Name: 5-amino-1-[2-[(5-chloro-2-methoxyphenyl)amino ]-2-oxoethyl]-N-(thiophen-2-ylmethyl)triazole -4-carboxamide
  • MW: 420.873 | Formula: C17H17ClN6O3S
  • H donors: 3 H acceptors: 4 LogP: 2.32 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1NC(=O)Cn1nnc(c1N)C(=O)NCc1cccs1)Cl
  • InChi: 1S/C17H17ClN6O3S/c1-27-13-5-4-10(18)7-12(13)21-14(25)9-24-16(19)15(22-23-24)17(26)20-8-11-3-2-6-28-11/h2-7H,8-9,19H2,1H3,(H,20,26)(H,21,25)
  • InChiKey: IJLJSYJABPHNMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-amino-1-[2-[(5-chloro-2-methoxy-phenyl)amino]-2-oxo-ethyl]-N-(2-thienylmethyl)triazole-4-carboxamide
  • 5-amino-1-[2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl]-N-(2-thienylmethyl)-4-triazolecarboxamide
  • 5-amino-1-[2-[(5-chloro-2-methoxy-phenyl)amino]-2-keto-ethyl]-N-(2-thienylmethyl)triazole-4-carboxamide
  • 5-amino-1-[2-[(5-chloro-2-methoxy-phenyl)amino]-2-oxo-ethyl]-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
  • C368-0622
  • NCGC00108181-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei katanin, putative 0.0073 0.0382 0.0393
Trichomonas vaginalis spastin, putative 0.0073 0.0382 0.0373
Echinococcus multilocularis fidgetin protein 1 0.0073 0.0382 0.0373
Loa Loa (eye worm) hypothetical protein 0.0832 0.5807 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0287 0.0478
Leishmania major katanin, putative,serine peptidase, Clan SJ, family S16, putative 0.0073 0.0382 0.0393
Loa Loa (eye worm) hypothetical protein 0.006 0.029 0.0484
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0154 0.0265
Trypanosoma cruzi katanin, putative 0.0073 0.0382 0.0393
Giardia lamblia AAA family ATPase 0.0849 0.5928 1
Plasmodium vivax cell division cycle ATPase, putative 0.0513 0.3531 0.3674
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1345 0.9478 1
Giardia lamblia Katanin 0.0073 0.0382 0.0629
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.029 0.0499
Entamoeba histolytica cdc48-like protein, putative 0.1345 0.9478 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0586 0.4053 0.4047
Trypanosoma cruzi DNA polymerase eta, putative 0.0049 0.0207 0.0209
Leishmania major DNA polymerase eta, putative 0.0049 0.0207 0.0209
Toxoplasma gondii cell division protein CDC48AP 0.0849 0.5928 0.5897
Loa Loa (eye worm) vps4b-prov protein 0.0073 0.0382 0.0642
Trichomonas vaginalis skd/vacuolar sorting, putative 0.0073 0.0382 0.0373
Trypanosoma cruzi vacuolar protein sorting-associated protein 4, putative 0.0073 0.0382 0.0393
Giardia lamblia SKD1 protein 0.0073 0.0382 0.0629
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0034 0.0104 0.0027
Schistosoma mansoni hypothetical protein 0.0073 0.0382 0.0373
Loa Loa (eye worm) hypothetical protein 0.0182 0.1164 0.1993
Trypanosoma cruzi vesicular transport protein (CDC48 homologue), putative 0.0073 0.0382 0.0393
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1418 1 1
Trypanosoma brucei katanin, putative 0.0073 0.0382 0.0393
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1418 1 1
Trypanosoma brucei katanin, putative 0.0073 0.0382 0.0393
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1345 0.9478 1
Echinococcus multilocularis tumor protein p63 0.0408 0.2778 0.2771
Trypanosoma cruzi DNA polymerase eta, putative 0.0034 0.0104 0.01
Mycobacterium ulcerans ATPase 0.0849 0.5928 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1345 0.9478 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0849 0.5928 1
Brugia malayi ImpB/MucB/SamB family protein 0.0049 0.0207 0.0357
Trichomonas vaginalis AAA ATPase, putative 0.0073 0.0382 0.0373
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0077 0.0072
Schistosoma mansoni hypothetical protein 0.0177 0.1124 0.1115
Trypanosoma cruzi metalloprotease, putative 0.0073 0.0382 0.0393
Schistosoma mansoni DNA polymerase eta 0.0049 0.0207 0.0198
Trypanosoma brucei vesicular transport protein (CDC48 homologue), putative 0.0073 0.0382 0.0393
Trichomonas vaginalis AAA ATPase, putative 0.0073 0.0382 0.0373
Toxoplasma gondii cell division protein CDC48CY 0.1418 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.029 0.0499
Echinococcus multilocularis geminin 0.0177 0.1124 0.1115
Schistosoma mansoni hypothetical protein 0.0041 0.0154 0.0145
Trypanosoma brucei katanin, putative 0.0073 0.0382 0.0393
Leishmania major vacuolar protein sorting-associated protein 4 0.0073 0.0382 0.0393
Brugia malayi fidgetin protein 0.0073 0.0382 0.0657
Brugia malayi hypothetical protein 0.0182 0.1164 0.2005
Loa Loa (eye worm) VCP protein 0.0586 0.4053 0.6975
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1418 1 1
Schistosoma mansoni skd/vacuolar sorting 0.0073 0.0382 0.0373
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0335 0.2257 0.225
Trypanosoma cruzi vacuolar transport protein 4A, putative 0.0073 0.0382 0.0393
Plasmodium falciparum vacuolar protein sorting-associated protein 4 0.0073 0.0382 0.0324
Entamoeba histolytica vacuolar sorting protein-associating protein 4A (VPS4), putative 0.0073 0.0382 0.0393
Echinococcus granulosus tumor protein p63 0.0408 0.2778 0.2771
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0077 0.0072
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0009 0.0016
Leishmania major hypothetical protein, conserved 0.003 0.0077 0.0072
Leishmania major katanin-like protein,serine peptidase, Clan SJ, family S16, putative 0.0073 0.0382 0.0393
Giardia lamblia SKD1 protein 0.0073 0.0382 0.0629
Trypanosoma brucei DNA polymerase eta, putative 0.0049 0.0207 0.0209
Leishmania major katanin-like protein,serine peptidase, Clan SJ, family S16, putative 0.0073 0.0382 0.0393
Echinococcus granulosus fidgetin protein 1 0.0073 0.0382 0.0373
Echinococcus granulosus dna polymerase eta 0.0049 0.0207 0.0198
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0586 0.4053 0.698
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0881 0.6157 0.6153
Echinococcus multilocularis dna polymerase eta 0.0049 0.0207 0.0198
Trypanosoma brucei vacuolar protein sorting-associated protein 4, putative 0.0073 0.0382 0.0393
Trypanosoma cruzi katanin, putative 0.0073 0.0382 0.0393
Brugia malayi hypothetical protein 0.003 0.0077 0.0133
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0335 0.2257 0.225
Onchocerca volvulus 0.0182 0.1164 0.0904
Entamoeba histolytica ATPase, Vps4 oligomerisation domain containing protein 0.0073 0.0382 0.0393
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.029 0.0484
Trypanosoma brucei Valosin-containing protein 0.1345 0.9478 1
Brugia malayi SAP1 protein 0.0073 0.0382 0.0657
Toxoplasma gondii katanin-like family protein 0.0073 0.0382 0.0307
Loa Loa (eye worm) hypothetical protein 0.0049 0.0207 0.0341
Brugia malayi vps4b-prov protein 0.0073 0.0382 0.0657
Trypanosoma cruzi Valosin-containing protein, putative 0.1345 0.9478 1
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0077 0.0072
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0287 0.0277
Echinococcus granulosus vacuolar protein sorting associated protein 4A 0.0073 0.0382 0.0373
Loa Loa (eye worm) ATPase 0.0073 0.0382 0.0642
Trypanosoma cruzi katanin, putative 0.0073 0.0382 0.0393
Echinococcus granulosus katanin p60 ATPase containing subunit A1 0.0073 0.0382 0.0373
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1345 0.9478 0.9477
Trypanosoma cruzi katanin-like protein, putative 0.0073 0.0382 0.0393
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0849 0.5928 0.5897
Echinococcus multilocularis katanin p60 ATPase containing subunit A1 0.0073 0.0382 0.0373
Loa Loa (eye worm) hypothetical protein 0.0041 0.0154 0.0249
Trypanosoma cruzi katanin-like protein, putative 0.0073 0.0382 0.0393
Trichomonas vaginalis skd/vacuolar sorting, putative 0.0073 0.0382 0.0373
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1345 0.9478 1
Brugia malayi valosin containing protein 0.0832 0.5806 1
Trypanosoma cruzi katanin, putative 0.0073 0.0382 0.0393
Loa Loa (eye worm) hypothetical protein 0.003 0.0077 0.0117
Echinococcus multilocularis vacuolar protein sorting associated protein 4A 0.0073 0.0382 0.0373
Trypanosoma brucei metalloprotease, putative 0.0073 0.0382 0.0393
Loa Loa (eye worm) vesicle-fusing ATPase 0.0832 0.5807 1
Brugia malayi vesicle-fusing ATPase 0.0832 0.5807 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0586 0.4053 0.4047
Brugia malayi ATPase, AAA family protein 0.0073 0.0382 0.0657
Trypanosoma cruzi katanin, putative 0.0073 0.0382 0.0393
Loa Loa (eye worm) fidgetin protein 0.0073 0.0382 0.0642
Echinococcus granulosus geminin 0.0177 0.1124 0.1115
Leishmania major DNA polymerase eta, putative 0.0034 0.0104 0.01
Schistosoma mansoni hypothetical protein 0.0177 0.1124 0.1115
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1418 1 1
Giardia lamblia Topoisomerase II 0.0073 0.0382 0.0629

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 2.8184 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) 5.6234 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 100 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

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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