Detailed information for compound 1288349

Basic information

Technical information
  • TDR Targets ID: 1288349
  • Name: 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2 -yl]sulfanyl-N-(2-cyanophenyl)butanamide
  • MW: 433.526 | Formula: C23H23N5O2S
  • H donors: 2 H acceptors: 3 LogP: 3.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)Nc1ccccc1C#N)Sc1nc(=O)cc(n1CCc1ccccc1)N
  • InChi: 1S/C23H23N5O2S/c1-2-19(22(30)26-18-11-7-6-10-17(18)15-24)31-23-27-21(29)14-20(25)28(23)13-12-16-8-4-3-5-9-16/h3-11,14,19H,2,12-13,25H2,1H3,(H,26,30)
  • InChiKey: HSLZLFXBKPAEDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[6-amino-4-oxo-1-(2-phenylethyl)-2-pyrimidinyl]thio]-N-(2-cyanophenyl)butanamide
  • 2-[[6-amino-4-keto-1-(2-phenylethyl)pyrimidin-2-yl]thio]-N-(2-cyanophenyl)butyramide
  • ChemDiv2_005518
  • MLS000878880
  • A3320/0141064
  • 2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
  • MLS000044000
  • SMR000021411
  • IDI1_004233

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
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
Bacillus anthracis Anthrax lethal factor Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative 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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
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
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 brucei cytochrome P450, putative 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 donovani cytochrome p450-like 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
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania braziliensis 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
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0025 0.0133 0.0133
Echinococcus granulosus histone deacetylase 6 0.0182 0.5888 0.7775
Plasmodium vivax histone deacetylase 1, putative 0.0228 0.7573 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0943 0.0943
Trypanosoma cruzi histone deacetylase, putative 0.0176 0.5661 0.7475
Toxoplasma gondii histone deacetylase HDAC1 0.0176 0.5661 0.7475
Brugia malayi Histone deacetylase family protein 0.0176 0.5661 0.5661
Loa Loa (eye worm) CYP4Cod1 0.0032 0.0388 0.0388
Loa Loa (eye worm) hypothetical protein 0.0091 0.2554 0.2554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0943 0.0943
Echinococcus granulosus histone deacetylase 0.0176 0.5661 0.7475
Brugia malayi Histone deacetylase family protein 0.0176 0.5661 0.5661
Schistosoma mansoni histone deacetylase 0.0228 0.7573 0.7573
Schistosoma mansoni hypothetical protein 0.0034 0.0456 0.0456
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0133 0.0176
Echinococcus multilocularis histone deacetylase 7 0.0176 0.5661 0.7475
Toxoplasma gondii histone deacetylase HDAC5 0.0091 0.2554 0.3373
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0943 0.1245
Brugia malayi Cytochrome P450 family protein 0.0032 0.0388 0.0388
Plasmodium vivax histone deacetylase, putative 0.0176 0.5661 0.743
Plasmodium falciparum histone deacetylase 1 0.0228 0.7573 1
Plasmodium falciparum histone deacetylase 2 0.0176 0.5661 0.743
Echinococcus multilocularis histone deacetylase 6 0.0176 0.5661 0.7475
Echinococcus multilocularis histone deacetylase 8 0.0091 0.2554 0.3373
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1031 0.1031
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1031 0.1031
Loa Loa (eye worm) histone deacetylase 7A 0.0176 0.5661 0.5661
Loa Loa (eye worm) hypothetical protein 0.0085 0.2322 0.2322
Brugia malayi Cytochrome P450 family protein 0.0067 0.1691 0.1691
Echinococcus granulosus histone deacetylase 6 0.0176 0.5661 0.7475
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0943 0.1245
Echinococcus granulosus histone deacetylase 1 0.0228 0.7573 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0091 0.2554 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1031 0.1031
Loa Loa (eye worm) histone deacetylase 3 0.0228 0.7573 0.7573
Brugia malayi histone deacetylase 1 (HD1) 0.0228 0.7573 0.7573
Loa Loa (eye worm) hypothetical protein 0.0049 0.1031 0.1031
Loa Loa (eye worm) cytochrome P450 family protein 0.0067 0.1691 0.1691
Entamoeba histolytica histone deacetylase, putative 0.0228 0.7573 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0228 0.7573 1
Trypanosoma cruzi histone deacetylase, putative 0.0176 0.5661 0.7475
Brugia malayi histone deacetylase 11 0.0091 0.2554 0.2554
Schistosoma mansoni histone deacetylase hda2 0.0091 0.2554 0.2554
Trypanosoma brucei histone deacetylase 4 0.0176 0.5661 0.7475
Echinococcus multilocularis histone deacetylase 1 0.0228 0.7573 1
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0388 0.0513
Schistosoma mansoni histone deacetylase 4 5 0.0176 0.5661 0.5661
Echinococcus granulosus histone deacetylase 7 0.0176 0.5661 0.7475
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0388 0.0388
Schistosoma mansoni histone deacetylase 0.0228 0.7573 0.7573
Loa Loa (eye worm) histone deacetylase 11 0.0091 0.2554 0.2554
Schistosoma mansoni histone deacetylase 1 2 3 0.0091 0.2554 0.2554
Trypanosoma brucei histone deacetylase 3 0.0176 0.5661 0.7475
Loa Loa (eye worm) hypothetical protein 0.0091 0.2549 0.2549
Trypanosoma cruzi histone deacetylase, putative 0.0091 0.2554 0.3373
Leishmania major hypothetical protein, conserved 0.0025 0.0133 0.0176
Brugia malayi Histone deacetylase 1 0.0228 0.7573 0.7573
Echinococcus multilocularis histone deacetylase 0.0176 0.5661 0.7475
Toxoplasma gondii histone deacetylase HDAC2 0.0228 0.7573 1
Schistosoma mansoni histone deacetylase 4 5 0.0176 0.5661 0.5661
Schistosoma mansoni histone deacetylase hda2 0.0182 0.5888 0.5888
Plasmodium vivax histone deacetylase 2, putative 0.0176 0.5661 0.743
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0133 0.0176
Trypanosoma brucei histone deacetylase 1 0.0228 0.7573 1
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.3723 0.3723
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0943 0.0943
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.3723 0.3723
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0943 0.0943
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0133 0.0176
Echinococcus multilocularis histone deacetylase 6 0.0182 0.5888 0.7775
Toxoplasma gondii histone deacetylase HDAC3 0.0228 0.7573 1
Echinococcus granulosus histone deacetylase 8 0.0091 0.2554 0.3373
Trypanosoma cruzi cytochrome P450, putative 0.0032 0.0388 0.0513
Brugia malayi hypothetical protein 0.0025 0.0133 0.0133
Echinococcus multilocularis histone deacetylase 6 0.0176 0.5661 0.7475
Trypanosoma brucei histone deacetylase 2 0.0091 0.2554 0.3373
Loa Loa (eye worm) histone deacetylase 1 0.0228 0.7573 0.7573
Trypanosoma cruzi histone deacetylase, putative 0.0091 0.2554 0.3373
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0133 0.0176
Echinococcus granulosus histone deacetylase 6 0.0176 0.5661 0.7475
Leishmania major cytochrome p450-like protein 0.0032 0.0388 0.0513
Trypanosoma cruzi histone deacetylase, putative 0.0176 0.5661 0.7475
Leishmania major histone deacetylase, putative 0.0228 0.7573 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0456 0.0456
Plasmodium falciparum histone deacetylase, putative 0.0176 0.5661 0.743
Giardia lamblia Histone deacetylase 0.0228 0.7573 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0943 0.1245
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0032 0.0388 0.0388
Loa Loa (eye worm) hypothetical protein 0.0228 0.7573 0.7573
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0943 0.0943
Brugia malayi MH2 domain containing protein 0.0123 0.3723 0.3723
Brugia malayi histone deacetylase 3 (HD3) 0.0228 0.7573 0.7573
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.0388 0.0388
Trypanosoma cruzi histone deacetylase 1, putative 0.0228 0.7573 1
Plasmodium vivax histone deacetylase, putative 0.0091 0.2554 0.3254
Trypanosoma brucei histone deacetylase, putative 0.0176 0.5661 0.7475
Leishmania major histone deacetylase, putative 0.0176 0.5661 0.7475
Trypanosoma brucei cytochrome P450, putative 0.0032 0.0388 0.0513
Leishmania major histone deacetylase, putative 0.0228 0.7573 1
Echinococcus granulosus histone deacetylase 3 0.0228 0.7573 1
Echinococcus multilocularis histone deacetylase 3 0.0228 0.7573 1
Brugia malayi Cytochrome P450 family protein 0.0032 0.0388 0.0388
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0456 0.0456
Loa Loa (eye worm) histone deacetylase 0.0176 0.5661 0.5661
Leishmania major histone deacetylase, putative 0.0176 0.5661 0.7475
Toxoplasma gondii histone deacetylase HDAC4 0.0091 0.2554 0.3373
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0943 0.1245

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 0.1 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) = 2.511886432 uM 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) = 7.943282347 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) = 11.22018454 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) = 15.84893192 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 (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.