Detailed information for compound 1262514

Basic information

Technical information
  • TDR Targets ID: 1262514
  • Name: 4-(4-fluorophenyl)-5-(2-methoxynaphthalen-1-y l)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine ch loride
  • MW: 463.954 | Formula: C25H19ClFN3OS
  • H donors: 1 H acceptors: 1 LogP: 8.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1c1sc(n[n+]1c1ccc(cc1)F)Nc1ccccc1)cccc2.[Cl-]
  • InChi: 1S/C25H19FN3OS.ClH/c1-30-22-16-11-17-7-5-6-10-21(17)23(22)24-29(20-14-12-18(26)13-15-20)28-25(31-24)27-19-8-3-2-4-9-19;/h2-16H,1H3,(H,27,28);1H/q+1;/p-1
  • InChiKey: MENYWZTYBJNYLY-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-fluorophenyl)-5-(2-methoxy-1-naphthyl)-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
  • [4-(4-fluorophenyl)-5-(2-methoxy-1-naphthyl)-1,3,4-thiadiazol-4-ium-2-yl]-phenyl-amine chloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0197 0.5595 0.5595
Echinococcus granulosus geminin 0.0168 0.4449 0.4449
Brugia malayi RNA recognition motif domain containing protein 0.0258 0.799 0.799
Brugia malayi hypothetical protein 0.0147 0.3618 0.3618
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0301 0.9678 0.9678
Loa Loa (eye worm) hypothetical protein 0.0104 0.1909 0.1909
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0197 0.5595 0.5595
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0152 0.38 0.38
Loa Loa (eye worm) hypothetical protein 0.0309 1 1
Onchocerca volvulus 0.0147 0.3618 0.5
Echinococcus multilocularis geminin 0.0168 0.4449 0.4449
Loa Loa (eye worm) hypothetical protein 0.0147 0.3618 0.3618
Brugia malayi MH2 domain containing protein 0.0144 0.3501 0.3501
Schistosoma mansoni tar DNA-binding protein 0.0258 0.799 1
Loa Loa (eye worm) TAR-binding protein 0.0258 0.799 0.799
Schistosoma mansoni hypothetical protein 0.0168 0.4449 0.5568
Schistosoma mansoni tar DNA-binding protein 0.0258 0.799 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0152 0.38 0.38
Echinococcus multilocularis muscleblind protein 0.0309 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0258 0.799 0.799
Schistosoma mansoni tar DNA-binding protein 0.0258 0.799 1
Schistosoma mansoni tar DNA-binding protein 0.0258 0.799 1
Echinococcus granulosus tar DNA binding protein 0.0258 0.799 0.799
Echinococcus multilocularis tar DNA binding protein 0.0258 0.799 0.799
Schistosoma mansoni hypothetical protein 0.0104 0.1909 0.239
Brugia malayi RNA binding protein 0.0258 0.799 0.799
Loa Loa (eye worm) RNA binding protein 0.0258 0.799 0.799
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3501 0.3501
Schistosoma mansoni hypothetical protein 0.0168 0.4449 0.5568
Echinococcus granulosus muscleblind protein 0.0309 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3501 0.3501
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.1909 0.1909
Loa Loa (eye worm) hypothetical protein 0.0309 1 1
Brugia malayi TAR-binding protein 0.0258 0.799 0.799
Loa Loa (eye worm) hypothetical protein 0.0301 0.9678 0.9678
Schistosoma mansoni tar DNA-binding protein 0.0258 0.799 1
Echinococcus multilocularis muscleblind protein 1 0.0309 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 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) 4.1475 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) 6.5733 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 (binding) = 11.2202 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) 11.2202 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) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.