Detailed information for compound 1448833

Basic information

Technical information
  • TDR Targets ID: 1448833
  • Name: 4-[(4-methylphenyl)amino]-2-methylsulfanyl-6- phenylpyrimidine-5-carbonitrile
  • MW: 332.422 | Formula: C19H16N4S
  • H donors: 1 H acceptors: 3 LogP: 5.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(Nc2ccc(cc2)C)nc(nc1c1ccccc1)SC
  • InChi: 1S/C19H16N4S/c1-13-8-10-15(11-9-13)21-18-16(12-20)17(22-19(23-18)24-2)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,22,23)
  • InChiKey: IOGSSEPIFAEGHQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(4-methylphenyl)amino]-2-methylsulfanyl-6-phenyl-pyrimidine-5-carbonitrile
  • 4-[(4-methylphenyl)amino]-2-(methylthio)-6-phenyl-5-pyrimidinecarbonitrile
  • 4-[(4-methylphenyl)amino]-2-(methylthio)-6-phenyl-pyrimidine-5-carbonitrile
  • ST5403194
  • D287-0005
  • NCGC00118125-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0047 0.1638 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0047 0.1638 0.5
Loa Loa (eye worm) FAT-3 protein 0.0047 0.1638 0.2103
Mycobacterium ulcerans hypothetical protein 0.0047 0.1638 0.5
Mycobacterium ulcerans hypothetical protein 0.0047 0.1638 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0179 0.7791 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.7114 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0047 0.1638 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.6543 1
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0047 0.1638 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0047 0.1638 0.5
Brugia malayi acyl-CoA desaturase 0.0179 0.7791 1
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0047 0.1638 0.2504
Echinococcus granulosus Fatty acid desaturase type 1 0.0047 0.1638 0.2504
Echinococcus multilocularis thyroid hormone receptor alpha 0.0164 0.7114 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0179 0.7791 1
Onchocerca volvulus 0.0226 1 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0179 0.7791 0.5
Trypanosoma brucei fatty acid desaturase, putative 0.0226 1 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.6543 0.9197
Mycobacterium ulcerans electron transfer protein FdxB 0.0047 0.1638 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0047 0.1638 0.5
Schistosoma mansoni thyroid hormone receptor 0.0164 0.7114 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0179 0.7791 0.7358
Schistosoma mansoni hypothetical protein 0.0152 0.6543 0.9197
Trypanosoma cruzi fatty acid desaturase, putative 0.0179 0.7791 0.7358
Loa Loa (eye worm) fatty acid desaturase 0.0047 0.1638 0.2103
Loa Loa (eye worm) hypothetical protein 0.0047 0.1638 0.2103
Brugia malayi Fatty acid desaturase family protein 0.0047 0.1638 0.2103
Onchocerca volvulus 0.0226 1 1
Brugia malayi Delta5 fatty acid desaturase 0.0047 0.1638 0.2103
Leishmania major fatty-acid desaturase, putative 0.0226 1 1
Brugia malayi Fatty acid desaturase family protein 0.0047 0.1638 0.2103
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0047 0.1638 0.5
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0047 0.1638 0.2303
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0047 0.1638 0.2303
Onchocerca volvulus 0.0047 0.1638 0.1638
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0047 0.1638 0.2303
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0047 0.1638 0.5
Schistosoma mansoni fatty acid desaturase 0.0047 0.1638 0.2303
Loa Loa (eye worm) fatty acid desaturase 0.0047 0.1638 0.2103
Trypanosoma cruzi fatty acid desaturase, putative 0.0226 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0141 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 1.9953 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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