Detailed information for compound 1458196

Basic information

Technical information
  • TDR Targets ID: 1458196
  • Name: N-(3-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-[ (1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3- yl]sulfanyl]acetamide
  • MW: 439.481 | Formula: C22H19F2N5OS
  • H donors: 1 H acceptors: 3 LogP: 3.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)F)CSc1nnc(n1c1ccc(cc1)F)Cc1cccn1C
  • InChi: 1S/C22H19F2N5OS/c1-28-11-3-6-19(28)13-20-26-27-22(29(20)18-9-7-15(23)8-10-18)31-14-21(30)25-17-5-2-4-16(24)12-17/h2-12H,13-14H2,1H3,(H,25,30)
  • InChiKey: ZDGWSYWAFUDOPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methyl-2-pyrrolyl)methyl]-1,2,4-triazol-3-yl]thio]acetamide
  • N-(3-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]thio]acetamide
  • N-(3-fluorophenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanamide
  • MLS000878600
  • MLS000118727
  • SMR000095667

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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 conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
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 steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1358 0.4881
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1544 0.1544
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1358 0.1358
Loa Loa (eye worm) proliferating cell nuclear antigen 0.0093 0.2782 0.2782
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.7102 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1358 0.1358
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1358 0.4881
Loa Loa (eye worm) hypothetical protein 0.0214 0.7322 0.7322
Schistosoma mansoni survival motor neuron protein 0.0058 0.1471 0.5286
Plasmodium vivax proliferating cell nuclear antigen, putative 0.0093 0.2782 1
Brugia malayi proliferating cell nuclear antigen (PCNA) 0.0093 0.2782 0.2782
Loa Loa (eye worm) hypothetical protein 0.006 0.1544 0.1544
Giardia lamblia PcnA 0.0093 0.2782 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0829 0.2981
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1358 0.4881
Echinococcus multilocularis proliferating cell nuclear antigen 0.0093 0.2782 0.2782
Loa Loa (eye worm) hypothetical protein 0.0041 0.0829 0.0829
Plasmodium falciparum proliferating cell nuclear antigen 1 0.0093 0.2782 1
Schistosoma mansoni proliferating cell nuclear antigen 0.0093 0.2782 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1471 0.1471
Trypanosoma brucei proliferative cell nuclear antigen (PCNA), putative 0.0093 0.2782 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1544 0.1544
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.0093 0.2782 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.1471 0.5286
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1358 0.1358
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1358 0.1358
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1358 0.1358
Schistosoma mansoni proliferating cell nuclear antigen 0.0093 0.2782 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1358 0.1358
Trypanosoma cruzi proliferative cell nuclear antigen (PCNA), putative 0.0093 0.2782 0.5
Echinococcus granulosus proliferating cell nuclear antigen 0.0093 0.2782 0.2782
Toxoplasma gondii proliferating cell nuclear antigen PCNA1 0.0093 0.2782 1
Entamoeba histolytica proliferating cell nuclear antigen, putative 0.0093 0.2782 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0829 0.0829
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0.7322 0.7322
Leishmania major proliferative cell nuclear antigen (PCNA), putative 0.0093 0.2782 0.5
Onchocerca volvulus 0.0058 0.1471 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1544 0.1544

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 3.35 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) 0.1778 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) 0.7079 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 5.2213 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 18.526 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) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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) = 39.8107 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 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

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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