Detailed information for compound 1423279

Basic information

Technical information
  • TDR Targets ID: 1423279
  • Name: 6-methyl-2-methylsulfanyl-N-phenyl-5-prop-2-e nylpyrimidin-4-amine
  • MW: 271.381 | Formula: C15H17N3S
  • H donors: 1 H acceptors: 2 LogP: 4.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCc1c(Nc2ccccc2)nc(nc1C)SC
  • InChi: 1S/C15H17N3S/c1-4-8-13-11(2)16-15(19-3)18-14(13)17-12-9-6-5-7-10-12/h4-7,9-10H,1,8H2,2-3H3,(H,16,17,18)
  • InChiKey: ZIDHKBXHAVJWKD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-allyl-6-methyl-2-methylsulfanyl-N-phenyl-pyrimidin-4-amine
  • 5-allyl-6-methyl-2-(methylthio)-N-phenyl-4-pyrimidinamine
  • [5-allyl-6-methyl-2-(methylthio)pyrimidin-4-yl]-phenyl-amine
  • 6-methyl-2-methylsulfanyl-N-phenyl-5-prop-2-enyl-pyrimidin-4-amine
  • Pyrimidine, 5-allyl-6-methyl-2-methylthio-4-phenylamino-
  • MLS000121648
  • SMR000119088
  • Oprea1_237340
  • ZINC00343857
  • TimTec1_008399
  • BAS 00327943
  • Oprea1_517779
  • (5-Allyl-6-methyl-2-methylsulfanyl-pyrimidin-4-yl)-phenyl-amine
  • 5-Allyl-6-methyl-2-(methylsulfanyl)-N-phenyl-4-pyrimidinamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
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) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
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
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7989 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.4951 0.5346
Echinococcus granulosus zinc finger protein 0.0024 0.0435 0.0545
Echinococcus multilocularis tar DNA binding protein 0.0076 0.7989 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.4087 0.4413
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.736 0.9213
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4951 0.6197
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0618 0.0667
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7989 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4951 0.6197
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.566 0.4979
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7989 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.4951 0.6197
Schistosoma mansoni hypothetical protein 0.0025 0.0618 0.0773
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4951 0.6197
Loa Loa (eye worm) hypothetical protein 0.0046 0.3679 0.3972
Loa Loa (eye worm) TAR-binding protein 0.0076 0.7989 0.8626
Schistosoma mansoni bromodomain containing protein 0.0076 0.7978 0.9986
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7989 1
Schistosoma mansoni zinc finger protein 0.0024 0.0435 0.0545
Brugia malayi RNA binding protein 0.0076 0.7989 0.7673
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.7989 0.8626
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.736 0.9213
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4078
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.7989 0.7673
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0947 0.1186
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0947 0.1186
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.4951 0.6197
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0106 0.0114
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2938 0.183
Schistosoma mansoni tar DNA-binding protein 0.0076 0.7989 1
Brugia malayi TAR-binding protein 0.0076 0.7989 0.7673
Loa Loa (eye worm) hypothetical protein 0.006 0.566 0.6111
Loa Loa (eye worm) hypothetical protein 0.0041 0.2938 0.3172
Loa Loa (eye worm) hypothetical protein 0.0085 0.9262 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.4951 0.4159
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.566 0.4979
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4951 0.6197
Loa Loa (eye worm) hypothetical protein 0.0052 0.4417 0.4769
Schistosoma mansoni hypothetical protein 0.0041 0.2938 0.3678
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.566 0.6111
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3258 0.4078
Echinococcus granulosus tar DNA binding protein 0.0076 0.7989 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0947 0.1186
Brugia malayi Bromodomain containing protein 0.0046 0.3667 0.2673
Loa Loa (eye worm) RNA binding protein 0.0076 0.7989 0.8626
Echinococcus multilocularis zinc finger protein 0.0024 0.0435 0.0545
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.4951 0.6197

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 19.9526 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) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 89.1251 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

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

No literature references available for this target.

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