Detailed information for compound 1249979

Basic information

Technical information
  • TDR Targets ID: 1249979
  • Name: [3-(4-bromophenyl)-4-methyl-2-sulfanylideneim idazol-1-yl]-phenylmethanone
  • MW: 373.267 | Formula: C17H13BrN2OS
  • H donors: 0 H acceptors: 1 LogP: 4.17 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)n1c(C)cn(c1=S)C(=O)c1ccccc1
  • InChi: 1S/C17H13BrN2OS/c1-12-11-19(16(21)13-5-3-2-4-6-13)17(22)20(12)15-9-7-14(18)8-10-15/h2-11H,1H3
  • InChiKey: KDNSUZVWWPEMAZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [3-(4-bromophenyl)-4-methyl-2-thioxo-imidazol-1-yl]-phenyl-methanone
  • [3-(4-bromophenyl)-4-methyl-2-thioxo-1-imidazolyl]-phenylmethanone
  • [3-(4-bromophenyl)-4-methyl-2-sulfanylidene-imidazol-1-yl]-phenyl-methanone
  • ZINC01008761
  • SMR000115386
  • 1-benzoyl-3-(4-bromophenyl)-4-methyl-1,3-dihydro-2H-imidazole-2-thione
  • MLS000594553
  • AN-717/40650783

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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 multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.3293 0.9672
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0229 0.3554 0.7905
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.0947 0.4399
Echinococcus granulosus hexokinase 0.0081 0.0653 0.0507
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.0947 0.1992
Echinococcus multilocularis hexokinase type 2 0.0081 0.0653 0.0507
Echinococcus multilocularis muscleblind protein 1 0.018 0.2602 0.2487
Echinococcus granulosus muscleblind protein 0.018 0.2602 0.2487
Brugia malayi hexokinase 0.0081 0.0653 0.1329
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0947 0.1657
Schistosoma mansoni glutaminase 0.0277 0.4496 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0221 0.339 0.575
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.0947 0.1074
Echinococcus granulosus hexokinase 0.0081 0.0653 0.0507
Brugia malayi hypothetical protein 0.0153 0.2071 0.4527
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.025 0.0421
Onchocerca volvulus 0.0081 0.0653 0.2935
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0229 0.3554 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0947 0.2105
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0077 0.057 0.5
Trypanosoma brucei polo-like protein kinase 0.0096 0.0947 0.1074
Loa Loa (eye worm) hexokinase 0.0081 0.0653 0.1329
Trypanosoma cruzi hexokinase, putative 0.0081 0.0653 0.0653
Loa Loa (eye worm) hypothetical protein 0.006 0.025 0.0421
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0153 0.0202
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0221 0.339 1
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0221 0.339 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0947 0.1657
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.025 0.0421
Loa Loa (eye worm) hypothetical protein 0.018 0.2602 0.5727
Onchocerca volvulus 0.0081 0.0653 0.2935
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0221 0.339 0.5
Echinococcus multilocularis hexokinase 0.0081 0.0653 0.0507
Loa Loa (eye worm) glutaminase 0.0277 0.4496 1
Echinococcus granulosus hexokinase 0.0081 0.0653 0.0507
Onchocerca volvulus 0.0153 0.2071 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.0229 0.3554 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.0947 0.0806
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0229 0.3554 0.7905
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0221 0.339 0.3287
Brugia malayi glucose-6-phosphate dehydrogenase 0.0221 0.339 0.7503
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0221 0.339 0.7503
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0947 0.2105
Trypanosoma cruzi hexokinase, putative 0.0081 0.0653 0.0653
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0947 0.2105
Loa Loa (eye worm) hypothetical protein 0.0055 0.015 0.0195
Trichomonas vaginalis glutaminase, putative 0.0277 0.4496 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0144 0.1892 0.4271
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0947 0.2105
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0229 0.3554 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0947 0.2105
Schistosoma mansoni hexokinase 0.0081 0.0653 0.1404
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.0947 0.1992
Brugia malayi Hexokinase family protein 0.0081 0.0653 0.1329
Loa Loa (eye worm) hexokinase type II 0.0081 0.0653 0.1329
Loa Loa (eye worm) glutaminase 2 0.0277 0.4496 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0221 0.339 1
Echinococcus multilocularis hexokinase 0.0081 0.0653 0.0507
Echinococcus multilocularis hexokinase 0.0081 0.0653 0.0507
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.025 0.0421
Trypanosoma brucei hypothetical protein, conserved 0.0216 0.3293 0.9649
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0221 0.339 0.7525
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0073 0.0503 0.0142
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0229 0.3554 0.7905
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0153 0.0202
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.3293 0.9672
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.0947 1
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0221 0.339 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0947 0.2105
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0947 0.2105
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.0947 0.2061
Echinococcus granulosus hexokinase type 2 0.0081 0.0653 0.0507
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0221 0.339 0.3287
Loa Loa (eye worm) hypothetical protein 0.018 0.2602 0.5727
Mycobacterium ulcerans glutaminase 0.0277 0.4496 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0229 0.3554 1
Loa Loa (eye worm) hexokinase 0.0081 0.0653 0.1329
Leishmania major hypothetical protein, conserved 0.0216 0.3293 0.9649
Echinococcus multilocularis muscleblind protein 0.018 0.2602 0.2487
Brugia malayi glutaminase DH11.1 0.0277 0.4496 1
Loa Loa (eye worm) hypothetical protein 0.0153 0.2071 0.4527
Onchocerca volvulus 0.0081 0.0653 0.2935
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0287
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0287
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.0947 0.0806
Brugia malayi Muscleblind-like protein 0.018 0.2602 0.5727
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0153 0.0287

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 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 (binding) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (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) 22.3872 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Saccharomyces cerevisiae 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.