Detailed information for compound 1427549

Basic information

Technical information
  • TDR Targets ID: 1427549
  • Name: 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol- 3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
  • MW: 373.86 | Formula: C17H16ClN5OS
  • H donors: 2 H acceptors: 3 LogP: 3.58 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Cl)CSc1nnc(n1N)c1ccccc1C
  • InChi: 1S/C17H16ClN5OS/c1-11-4-2-3-5-14(11)16-21-22-17(23(16)19)25-10-15(24)20-13-8-6-12(18)7-9-13/h2-9H,10,19H2,1H3,(H,20,24)
  • InChiKey: XOTBXWXBFCLJOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]thio]-N-(4-chlorophenyl)acetamide
  • 2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)ethanamide
  • ST5083625
  • SMR000043364
  • ZINC02438052
  • MLS000082369

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.046 0.3089 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.013 0.0797 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0274 0.0887
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0274 0.0274
Trypanosoma brucei isocitrate dehydrogenase, putative 0.013 0.0797 1
Schistosoma mansoni hypothetical protein 0.046 0.3089 0.4542
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.013 0.0797 0.2579
Schistosoma mansoni hypothetical protein 0.046 0.3089 0.4542
Schistosoma mansoni tar DNA-binding protein 0.0394 0.2627 0.3862
Brugia malayi TAR-binding protein 0.0394 0.2627 0.2627
Brugia malayi N-terminal motif family protein 0.0176 0.1112 0.1112
Loa Loa (eye worm) TAR-binding protein 0.0394 0.2627 0.2627
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0394 0.2627 0.3862
Trypanosoma brucei PAB1-binding protein , putative 0.0074 0.0402 0.1761
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.0318 0.1029
Brugia malayi Calcitonin receptor-like protein seb-1 0.1454 1 1
Loa Loa (eye worm) hypothetical protein 0.046 0.3089 0.3089
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0033 0.012 0.0387
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.013 0.0797 0.2579
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.013 0.0797 1
Schistosoma mansoni tar DNA-binding protein 0.0394 0.2627 0.3862
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0274 0.0274
Schistosoma mansoni tar DNA-binding protein 0.0394 0.2627 0.3862
Schistosoma mansoni tar DNA-binding protein 0.0394 0.2627 0.3862
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0318 1
Schistosoma mansoni hypothetical protein 0.0994 0.6801 1
Loa Loa (eye worm) hypothetical protein 0.1454 1 1
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0016 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.013 0.0797 1
Brugia malayi hypothetical protein 0.0048 0.0221 0.0221
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1454 1 1
Entamoeba histolytica tartrate dehydrogenase, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.046 0.3089 0.4542
Brugia malayi Latrophilin receptor protein 2 0.046 0.3089 0.3089
Echinococcus multilocularis isocitrate dehydrogenase 0.013 0.0797 0.2579
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.013 0.0797 0.1171
Schistosoma mansoni hypothetical protein 0.0033 0.012 0.0176
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0274 0.0887
Loa Loa (eye worm) hypothetical protein 0.0074 0.0402 0.0402
Brugia malayi hypothetical protein 0.0074 0.0402 0.0402
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.013 0.0797 0.2579
Loa Loa (eye worm) isocitrate dehydrogenase 0.013 0.0797 0.0797
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.046 0.3089 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0016 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.013 0.0797 0.2579
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.013 0.0797 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0274 0.0887
Brugia malayi latrophilin 2 splice variant baaae 0.0994 0.6801 0.6801
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0033 0.012 0.0387
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.0318 0.1029
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0274 0.0403
Brugia malayi RNA recognition motif domain containing protein 0.0394 0.2627 0.2627
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.013 0.0797 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0274 0.0403
Echinococcus granulosus tar DNA binding protein 0.0394 0.2627 0.8504
Echinococcus granulosus GPCR family 2 0.046 0.3089 1
Toxoplasma gondii isocitrate dehydrogenase 0.013 0.0797 1
Brugia malayi isocitrate dehydrogenase 0.013 0.0797 0.0797
Toxoplasma gondii LsmAD domain-containing protein 0.0074 0.0402 0.1761
Toxoplasma gondii isocitrate dehydrogenase 0.013 0.0797 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0074 0.0402 0.1761
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0176 0.1112 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0274 0.0403
Schistosoma mansoni hypothetical protein 0.046 0.3089 0.4542
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0394 0.2627 0.2627
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.046 0.3089 1
Loa Loa (eye worm) hypothetical protein 0.0994 0.6801 0.6801
Trypanosoma cruzi PAB1-binding protein , putative 0.0074 0.0402 0.1761
Giardia lamblia Kinase, CMGC MAPK 0.0062 0.0318 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0318 1
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0318 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.046 0.3089 0.3089
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.013 0.0797 1
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.0318 0.0318
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0318 1
Brugia malayi RNA binding protein 0.0394 0.2627 0.2627
Brugia malayi MAP kinase sur-1 0.0062 0.0318 0.0318
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0274 0.0887
Echinococcus multilocularis tar DNA binding protein 0.0394 0.2627 0.8504
Loa Loa (eye worm) RNA binding protein 0.0394 0.2627 0.2627
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.0318 0.1029
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.046 0.3089 0.3089
Loa Loa (eye worm) hypothetical protein 0.0176 0.1112 0.1112
Brugia malayi Isocitrate dehydrogenase 0.013 0.0797 0.0797
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0318 0.0467
Leishmania major hypothetical protein, conserved 0.0074 0.0402 0.5047
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.0318 0.3988
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.046 0.3089 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.013 0.0797 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.0318 0.3988
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.0318 0.1029
Echinococcus multilocularis GPCR, family 2 0.046 0.3089 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.013 0.0797 0.2579

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.8913 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
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (binding) = 56.2341 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

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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