Detailed information for compound 1515588

Basic information

Technical information
  • TDR Targets ID: 1515588
  • Name: 4-[(6-methyl-2-methylsulfanylpyrimidin-4-yl)a mino]-2-(morpholin-4-ylmethyl)phenol
  • MW: 346.447 | Formula: C17H22N4O2S
  • H donors: 2 H acceptors: 3 LogP: 2.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(Nc2ccc(c(c2)CN2CCOCC2)O)cc(n1)C
  • InChi: 1S/C17H22N4O2S/c1-12-9-16(20-17(18-12)24-2)19-14-3-4-15(22)13(10-14)11-21-5-7-23-8-6-21/h3-4,9-10,22H,5-8,11H2,1-2H3,(H,18,19,20)
  • InChiKey: VPEFNMWFUUQUDG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]-2-(morpholinomethyl)phenol
  • 4-[[6-methyl-2-(methylthio)-4-pyrimidinyl]amino]-2-(morpholinomethyl)phenol
  • 4-[[6-methyl-2-(methylthio)pyrimidin-4-yl]amino]-2-(morpholinomethyl)phenol
  • 4-[(6-methyl-2-methylsulfanyl-pyrimidin-4-yl)amino]-2-(morpholin-4-ylmethyl)phenol
  • NCGC00013690
  • NSC-56998
  • NCIStruc1_001147
  • NCI56998
  • NCI60_004397
  • 4-((6-Methyl-2-(methylthio)-4-pyrimidinyl)amino)-2-(4-morpholinylmethyl)phenol
  • AIDS-124971
  • AIDS124971
  • NCIStruc2_001426

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis raf serine:threonine protein kinase 0.0223 0.9543 0.9543
Schistosoma mansoni polycystin 1-related 0.0083 0.2721 0.2721
Schistosoma mansoni hypothetical protein 0.0083 0.2721 0.2721
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0153 0.6136 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0153 0.6136 1
Echinococcus multilocularis RUN 0.0083 0.2721 0.2721
Mycobacterium ulcerans epoxide hydrolase EphA 0.0168 0.6875 1
Schistosoma mansoni serine/threonine protein kinase 0.0223 0.9543 0.9543
Brugia malayi Raf kinase 0.0215 0.9164 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0153 0.6136 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0083 0.2721 0.2721
Loa Loa (eye worm) raf kinase 0.0222 0.949 1
Schistosoma mansoni lipoxygenase 0.0083 0.2721 0.2721
Brugia malayi Doublecortin family protein 0.0083 0.2721 0.2969
Echinococcus granulosus lipoxygenase domain containing protein 0.0083 0.2721 0.2721
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0168 0.6875 1
Onchocerca volvulus 0.0083 0.2721 1
Echinococcus granulosus Polycystic kidney disease protein 0.0083 0.2721 0.2721
Plasmodium falciparum purine nucleoside phosphorylase 0.0153 0.6136 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0153 0.6136 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.2721 0.2867
Echinococcus granulosus raf serine:threonine protein kinase 0.0223 0.9543 0.9543
Schistosoma mansoni rab6-interacting 0.0083 0.2721 0.2721
Schistosoma mansoni rab6-interacting 0.0083 0.2721 0.2721
Echinococcus multilocularis lipoxygenase domain containing protein 0.0083 0.2721 0.2721
Loa Loa (eye worm) doublecortin family protein 0.0083 0.2721 0.2867
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0153 0.6136 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0126 0.4838 0.5098
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0153 0.6136 1
Schistosoma mansoni loxhd1 0.0083 0.2721 0.2721
Echinococcus multilocularis lipoxygenase domain containing protein 0.0083 0.2721 0.2721
Toxoplasma gondii Purine nucleoside phosphorylase 0.0153 0.6136 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0083 0.2721 0.2721
Treponema pallidum uridine phosphorylase (udp) 0.0153 0.6136 1
Echinococcus granulosus RUN 0.0083 0.2721 0.2721
Brugia malayi hypothetical protein 0.0083 0.2721 0.2969
Onchocerca volvulus 0.0083 0.2721 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.2721 0.2867
Brugia malayi hypothetical protein 0.0083 0.2721 0.2969

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active 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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