Detailed information for compound 1415448

Basic information

Technical information
  • TDR Targets ID: 1415448
  • Name: N-[(2,4-dimethoxyphenyl)methyl]-5-furan-3-ylp yrimidin-4-amine
  • MW: 311.335 | Formula: C17H17N3O3
  • H donors: 1 H acceptors: 2 LogP: 2.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1CNc1ncncc1c1cocc1
  • InChi: 1S/C17H17N3O3/c1-21-14-4-3-12(16(7-14)22-2)8-19-17-15(9-18-11-20-17)13-5-6-23-10-13/h3-7,9-11H,8H2,1-2H3,(H,18,19,20)
  • InChiKey: CHVFXPFTSAHLOW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(2,4-dimethoxyphenyl)methyl]-5-(3-furyl)pyrimidin-4-amine
  • N-[(2,4-dimethoxyphenyl)methyl]-5-(3-furyl)-4-pyrimidinamine
  • (2,4-dimethoxybenzyl)-[5-(3-furyl)pyrimidin-4-yl]amine
  • N-[(2,4-dimethoxyphenyl)methyl]-5-furan-3-yl-pyrimidin-4-amine
  • NCGC00012554
  • PCOP-866087

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens CDC-like kinase 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium hominis serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium berghei serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus multilocularis Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma brucei kinetoplastid kinetochore protein 19 Get druggable targets OG5_126990 All targets in OG5_126990
Babesia bovis protein serine/threonine kinase 1 Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Theileria parva serine/threonine protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense kinetoplastid kinetochore protein 10, putative Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei kinetoplastid kinetochore protein 10 Get druggable targets OG5_126990 All targets in OG5_126990
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus hypothetical protein Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania infantum protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative Get druggable targets OG5_126990 All targets in OG5_126990
Schistosoma japonicum ko:K08823 CDC-like kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Giardia lamblia Kinase, CMGC CLK Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum expressed protein Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Plasmodium knowlesi serine/threonine kinase-1, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Loa Loa (eye worm) CMGC/CLK protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum protein serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trypanosoma congolense kinetoplastid kinetochore protein, putative Get druggable targets OG5_126990 All targets in OG5_126990
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum Serine/threonine-protein kinase Doa, putative Get druggable targets OG5_126990 All targets in OG5_126990
Cryptosporidium parvum serine/threonine kinase-1 Get druggable targets OG5_126990 All targets in OG5_126990
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_126990 All targets in OG5_126990
Echinococcus granulosus dual specificity protein kinase clk2 Get druggable targets OG5_126990 All targets in OG5_126990
Leishmania major protein kinase, putative Get druggable targets OG5_126990 All targets in OG5_126990
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 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0468 0.5596 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0086 0.0739 0.1321
Loa Loa (eye worm) hypothetical protein 0.0086 0.0739 0.0739
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.0739 0.1321
Trichomonas vaginalis CMGC family protein kinase 0.0073 0.0576 0.5
Onchocerca volvulus 0.0086 0.0739 0.5
Brugia malayi Cytochrome P450 family protein 0.004 0.0158 0.0158
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0086 0.0739 1
Echinococcus multilocularis dual specificity protein kinase clk2 0.0073 0.0576 0.0014
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0468 0.5596 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0086 0.0739 0.1321
Echinococcus granulosus choline O acetyltransferase 0.0086 0.0739 0.0339
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0086 0.0739 0.1321
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0073 0.0576 0.5
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0086 0.0739 0.0339
Brugia malayi Choline O-acetyltransferase 0.0086 0.0739 0.0739
Plasmodium vivax serine/threonine kinase-1, putative 0.0073 0.0576 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.32 0.32
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0468 0.5596 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0569 0.0569
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0468 0.5596 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0073 0.0576 0.1029
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0073 0.0576 0.7788
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.0739 0.1321
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0073 0.0576 0.1029
Onchocerca volvulus 0.0086 0.0739 0.5
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0073 0.0576 0.1029
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0086 0.0739 0.0739
Brugia malayi follicle stimulating hormone receptor 0.028 0.32 0.32
Onchocerca volvulus 0.0086 0.0739 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.0739 0.1321
Schistosoma mansoni choline o-acyltransferase 0.0086 0.0739 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0073 0.0576 0.7788
Echinococcus multilocularis choline O acetyltransferase 0.0086 0.0739 0.0339
Trypanosoma brucei hypothetical protein, conserved 0.0086 0.0739 1
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0086 0.0739 1
Brugia malayi Protein kinase domain containing protein 0.0073 0.0576 0.0576
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0086 0.0739 0.0339
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0086 0.0739 0.1321
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0086 0.0739 0.1321
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0086 0.0739 0.0739
Giardia lamblia Kinase, CMGC CLK 0.0073 0.0576 0.5
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0086 0.0739 1
Loa Loa (eye worm) hypothetical protein 0.0815 1 1
Loa Loa (eye worm) choline O-acetyltransferase 0.0086 0.0739 0.0739
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0086 0.0739 0.0739
Leishmania major protein kinase, putative 0.0073 0.0576 0.1029
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0073 0.0576 0.0576
Onchocerca volvulus 0.0086 0.0739 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0158 0.0158
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0073 0.0576 0.1029
Plasmodium falciparum protein serine/threonine kinase-1 0.0073 0.0576 0.5
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0086 0.0739 0.1321
Brugia malayi Choline O-acetyltransferase 0.0086 0.0739 0.0739
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0468 0.5596 1
Leishmania major carnitine palmitoyltransferase-like protein 0.0086 0.0739 0.1321
Leishmania major protein kinase, putative 0.0073 0.0576 0.1029
Schistosoma mansoni choline o-acyltransferase 0.0086 0.0739 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0086 0.0739 0.0739
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.0739 0.1321
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0086 0.0739 0.1321
Echinococcus granulosus dual specificity protein kinase clk2 0.0073 0.0576 0.0014
Trypanosoma cruzi hypothetical protein, conserved 0.0086 0.0739 0.1321
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0086 0.0739 1

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-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.316227766 uM 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) = 1 uM 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) = 1.584893192 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
AC50 (functional) = 7.943282347 uM 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
Potency (ADMET) = 0.3162 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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