Detailed information for compound 719510

Basic information

Technical information
  • TDR Targets ID: 719510
  • Name: 4-[(4-methyl-6-phenylpyrimidin-2-yl)sulfanylm ethyl]benzoic acid
  • MW: 336.408 | Formula: C19H16N2O2S
  • H donors: 1 H acceptors: 4 LogP: 4.13 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc(SCc2ccc(cc2)C(=O)O)nc(c1)c1ccccc1
  • InChi: 1S/C19H16N2O2S/c1-13-11-17(15-5-3-2-4-6-15)21-19(20-13)24-12-14-7-9-16(10-8-14)18(22)23/h2-11H,12H2,1H3,(H,22,23)
  • InChiKey: QPMFXKLDLDBXFX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(4-methyl-6-phenyl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
  • 4-[[(4-methyl-6-phenyl-2-pyrimidinyl)thio]methyl]benzoic acid
  • 4-[[(4-methyl-6-phenyl-pyrimidin-2-yl)thio]methyl]benzoic acid
  • 4-{[(4-methyl-6-phenyl-2-pyrimidinyl)thio]methyl}benzoic acid
  • MLS000974417
  • SMR000498199

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens valosin containing protein Starlite/ChEMBL References
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus granulosus transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Giardia lamblia AAA family ATPase Get druggable targets OG5_126926 All targets in OG5_126926
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
Leishmania donovani Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii cell division protein CDC48CY Get druggable targets OG5_126926 All targets in OG5_126926
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus multilocularis transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium knowlesi cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma congolense Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium vivax cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii cell division protein CDC48AP Get druggable targets OG5_126926 All targets in OG5_126926
Loa Loa (eye worm) VCP protein Get druggable targets OG5_126926 All targets in OG5_126926
Cryptosporidium hominis cell division cycle protein 48 Get druggable targets OG5_126926 All targets in OG5_126926
Trichomonas vaginalis spermatogenesis associated factor, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium falciparum cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma brucei Valosin-containing protein Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Putative conserved ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
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
Neospora caninum hypothetical protein Get druggable targets OG5_126926 All targets in OG5_126926
Entamoeba histolytica cdc48-like protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans microsomal protein of CDC48 family of ATPases Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma cruzi Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Cryptosporidium parvum CDC48 like AAA ATPase ortholog Get druggable targets OG5_126926 All targets in OG5_126926
Babesia bovis cell division control protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium berghei cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Babesia bovis cell division cycle protein ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma japonicum Transitional endoplasmic reticulum ATPase homolog 2, putative Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Mycobacterium ulcerans ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
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
Leishmania infantum Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma japonicum ko:K01509 adenosinetriphosphatase [EC3.6.1.3], putative Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma brucei gambiense valosin-containing protein homolog,Transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium vivax cell division cycle ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii cell division cycle protein 48 homolog Get druggable targets OG5_126926 All targets in OG5_126926
Candida albicans microsomal protein of CDC48 family of ATPases Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Theileria parva cell division cycle protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Theileria parva cell division cycle protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0032 0.5154 0.5
Giardia lamblia AAA family ATPase 0.002 0.2621 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0034 0.5527 0.5097
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0034 0.5527 1
Trypanosoma brucei Valosin-containing protein 0.0032 0.5154 0.5
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0034 0.5527 0.5097
Brugia malayi valosin containing protein 0.002 0.2534 0.1817
Entamoeba histolytica cdc48-like protein, putative 0.0032 0.5154 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Mycobacterium tuberculosis Putative conserved ATPase 0.002 0.2621 0.5
Loa Loa (eye worm) vesicle-fusing ATPase 0.002 0.2534 0.1817
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0032 0.5154 0.4689
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0032 0.5154 1
Loa Loa (eye worm) VCP protein 0.0014 0.1282 0.0445
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.2534 0.1817
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0032 0.5154 0.5
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0032 0.5154 0.5
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0034 0.5527 1
Toxoplasma gondii cell division protein CDC48AP 0.002 0.2621 0.0000097958
Toxoplasma gondii cell division protein CDC48CY 0.0034 0.5527 1
Brugia malayi vesicle-fusing ATPase 0.002 0.2534 0.1817
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0014 0.1282 0.0445
Trypanosoma cruzi Valosin-containing protein, putative 0.0032 0.5154 0.5
Mycobacterium ulcerans ATPase 0.002 0.2621 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0014 0.1282 0.0445
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0014 0.1282 0.0445
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0034 0.5527 0.5097

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.8 uM Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay ChEMBL. 25474526
Inhibition (binding) Inhibition of RuvBL1 (unknown origin) at 10 uM ChEMBL. 25474526
Inhibition (binding) Inhibition of VPS4B (unknown origin) at 10 uM ChEMBL. 25474526
Inhibition (binding) Inhibition of NSF (unknown origin) at 10 uM ChEMBL. 25474526
Inhibition (binding) Inhibition of SPATA5 (unknown origin) at 10 uM ChEMBL. 25474526
Inhibition (binding) Inhibition of HSP90 (unknown origin) at 10 uM ChEMBL. 25474526
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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

1 literature reference was collected for this gene.

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