Detailed information for compound 1444739

Basic information

Technical information
  • TDR Targets ID: 1444739
  • Name: 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-y l-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2- ylmethyl)acetamide
  • MW: 455.984 | Formula: C21H18ClN5OS2
  • H donors: 1 H acceptors: 4 LogP: 4.07 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CSc1nnc(n1c1cccc(c1C)Cl)c1ccncc1
  • InChi: 1S/C21H18ClN5OS2/c1-14-17(22)5-2-6-18(14)27-20(15-7-9-23-10-8-15)25-26-21(27)30-13-19(28)24-12-16-4-3-11-29-16/h2-11H,12-13H2,1H3,(H,24,28)
  • InChiKey: SKBHZTVRTKVJAR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thienylmethyl)acetamide
  • 2-[[4-(3-chloro-2-methylphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-N-(2-thienylmethyl)acetamide
  • 2-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-N-(2-thienylmethyl)acetamide
  • 2-[[4-(3-chloro-2-methyl-phenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)ethanamide
  • MLS000567129
  • T5515343
  • SMR000153886

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi fatty acid elongase, putative 0.0648 0.6548 1
Onchocerca volvulus 0.0131 0.1164 0.5
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Loa Loa (eye worm) hypothetical protein 0.0041 0.023 0.0352
Schistosoma mansoni elongation of fatty acids protein 1 0.0131 0.1164 0.6024
Loa Loa (eye worm) ELO-9 protein 0.0131 0.1164 0.1778
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Trypanosoma brucei Fatty acid elongase 0.0131 0.1164 0.173
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0038 0.5
Loa Loa (eye worm) fatty acid elongation protein 3 0.0648 0.6548 1
Schistosoma mansoni hypothetical protein 0.0205 0.1933 1
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0131 0.1164 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0565 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.1164 0.1778
Trypanosoma cruzi fatty acid elongase, putative 0.0131 0.1164 0.173
Echinococcus granulosus elongation of very long chain fatty acids 0.0131 0.1164 0.6024
Brugia malayi fatty acid elongation protein 3 0.0131 0.1164 0.1778
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Schistosoma mansoni elongation of fatty acids protein 1 0.0131 0.1164 0.6024
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0038 0.5
Plasmodium falciparum long chain polyunsaturated fatty acid elongation enzyme, putative 0.0131 0.1164 0.173
Schistosoma mansoni hypothetical protein 0.0041 0.023 0.1191
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0038 0.5
Echinococcus granulosus elongation of very long chain fatty acids 0.0131 0.1164 0.6024
Trypanosoma brucei elongation of very long chain fatty acids protein, putative 0.0131 0.1164 0.173
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0565 0.0565
Trypanosoma cruzi fatty acid elongase, putative 0.0131 0.1164 0.173
Leishmania major fatty acid elongase, putative 0.0648 0.6548 1
Trypanosoma cruzi fatty acid elongase, putative 0.0648 0.6548 1
Trypanosoma brucei Long chain fatty acyl elongase 0.0131 0.1164 0.173
Plasmodium vivax elongation of very long chain fatty acids protein 3, putative 0.0131 0.1164 0.173
Brugia malayi fatty acid elongation protein 3 0.0131 0.1164 0.1778
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0565 0.2925
Trypanosoma cruzi fatty acid elongase, putative 0.0131 0.1164 0.173
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0565 1
Toxoplasma gondii fatty acid elongase 0.0131 0.1164 0.173
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0648 0.6548 1
Loa Loa (eye worm) fatty acid elongation protein 3 0.0131 0.1164 0.1778
Loa Loa (eye worm) fatty acid elongation protein 3 0.0131 0.1164 0.1778
Leishmania major fatty acid elongase, putative 0.0648 0.6548 1
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0648 0.6548 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0038 0.0038
Schistosoma mansoni fatty acid acyl transferase-related 0.0131 0.1164 0.6024
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0038 0.0058
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0565 0.081
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Echinococcus granulosus geminin 0.0205 0.1933 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0565 0.081
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0648 0.6548 1
Trypanosoma cruzi fatty acid elongase, putative 0.0648 0.6548 1
Plasmodium vivax long chain polyunsaturated fatty acid elongation enzyme, putative 0.0131 0.1164 0.173
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0648 0.6548 1
Echinococcus multilocularis geminin 0.0205 0.1933 0.1933
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0565 0.2925
Schistosoma mansoni ap endonuclease 0.0023 0.0038 0.0197
Brugia malayi GNS1/SUR4 family protein 0.0131 0.1164 0.1778
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Trypanosoma cruzi fatty acid elongase, putative 0.0131 0.1164 0.173
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0429 0.0654
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0565 0.2925
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0131 0.1164 0.5
Onchocerca volvulus 0.0131 0.1164 0.5
Brugia malayi fatty acid elongation protein 3 0.0131 0.1164 0.1778
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0565 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0565 1
Echinococcus multilocularis elongation of very long chain fatty acids 0.0131 0.1164 0.1164
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.023 0.0352
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0429 0.0654
Schistosoma mansoni hypothetical protein 0.0205 0.1933 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0429 0.0654
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.0131 0.1164 0.1778
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0038 0.0197
Trypanosoma brucei Fatty acid elongase 0.0131 0.1164 0.173
Trypanosoma cruzi fatty acid elongase, putative 0.0131 0.1164 0.173
Brugia malayi fatty acid elongation protein 3 0.0131 0.1164 0.1778
Leishmania major fatty acid elongase, putative 0.0648 0.6548 1
Leishmania major long chain polyunsaturated fatty acid elongation enzyme-like protein 0.0131 0.1164 0.173
Loa Loa (eye worm) fatty acid elongation protein 3 0.0131 0.1164 0.1778
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Schistosoma mansoni elongation of fatty acids protein 1 0.0131 0.1164 0.6024
Trypanosoma cruzi fatty acid elongase, putative 0.0648 0.6548 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0038 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0429 0.0654
Leishmania major fatty acid elongase, putative 0.0131 0.1164 0.173
Brugia malayi Fatty acid elongation protein 3 0.0648 0.6548 1
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.0131 0.1164 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0038 0.5
Echinococcus multilocularis elongation of very long chain fatty acids 0.0131 0.1164 0.1164
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0038 0.0058
Toxoplasma gondii GNS1/SUR4 family protein 0.0648 0.6548 1
Brugia malayi GNS1/SUR4 family protein 0.0648 0.6548 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0038 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0038 0.0197
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0131 0.1164 0.1778
Schistosoma mansoni elongation of fatty acids protein 1 0.0131 0.1164 0.6024
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0648 0.6548 1
Trypanosoma brucei Fatty acid elongase 0.0648 0.6548 1
Trypanosoma cruzi fatty acid elongase, putative 0.0131 0.1164 0.173

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1032 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1169 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 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 (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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