Detailed information for compound 1352529

Basic information

Technical information
  • TDR Targets ID: 1352529
  • Name: ethyl 4-(4-acetamidophenyl)-2-oxo-6-propyl-3, 4-dihydro-1H-pyrimidine-5-carboxylate
  • MW: 345.393 | Formula: C18H23N3O4
  • H donors: 3 H acceptors: 3 LogP: 1.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(CCC)NC(=O)NC1c1ccc(cc1)NC(=O)C
  • InChi: 1S/C18H23N3O4/c1-4-6-14-15(17(23)25-5-2)16(21-18(24)20-14)12-7-9-13(10-8-12)19-11(3)22/h7-10,16H,4-6H2,1-3H3,(H,19,22)(H2,20,21,24)
  • InChiKey: IAPHDQTXTXQIRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-acetamidophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • 4-(4-acetamidophenyl)-2-keto-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
  • MLS000064985
  • SMR000078316
  • ethyl 4-[4-(acetylamino)phenyl]-2-oxo-6-propyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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 Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax vivapain-2 0.0577 0.2461 1
Entamoeba histolytica cysteine proteinase, putative 0.0577 0.2461 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0577 0.2461 0.1918
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0321 0.0736 0.0069
Brugia malayi Cathepsin L-like precursor 0.0577 0.2461 0.1918
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Echinococcus multilocularis histone deacetylase 6 0.0365 0.1033 0.0387
Onchocerca volvulus 0.0577 0.2461 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0626 0.2788 1
Leishmania major cathepsin L-like protease 0.0577 0.2461 0.3491
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0577 0.2461 1
Echinococcus multilocularis histone deacetylase 7 0.0365 0.1033 0.0387
Onchocerca volvulus 0.0577 0.2461 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0577 0.2461 1
Trypanosoma cruzi histone deacetylase, putative 0.0365 0.1033 0.0387
Echinococcus granulosus cathepsin b 0.1699 1 1
Onchocerca volvulus 0.0577 0.2461 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0899 0.4622 0.4235
Echinococcus granulosus histone deacetylase 7 0.0365 0.1033 0.0387
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Entamoeba histolytica cysteine proteinase, putative 0.0402 0.1285 0.3426
Schistosoma mansoni cathepsin F (C01 family) 0.0577 0.2461 0.1918
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Loa Loa (eye worm) histone deacetylase 1 0.0311 0.0672 0.0672
Loa Loa (eye worm) cysteine protease 0.0577 0.2461 0.2461
Trypanosoma brucei histone deacetylase 4 0.0365 0.1033 0.0705
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Brugia malayi Papain family cysteine protease containing protein 0.0321 0.0736 0.0069
Loa Loa (eye worm) hypothetical protein 0.0402 0.1285 0.1285
Toxoplasma gondii cathepsin CPL 0.0577 0.2461 0.8453
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Echinococcus multilocularis cathepsin L cysteine protease 0.0577 0.2461 0.1918
Trypanosoma cruzi histone deacetylase, putative 0.0365 0.1033 0.0387
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0321 0.0736 0.0069
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Echinococcus multilocularis cysteine protease 0.0577 0.2461 0.1918
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0321 0.0736 0.0303
Brugia malayi Cathepsin L-like precursor 0.0577 0.2461 0.1918
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0402 0.1285 0.2896
Trypanosoma cruzi cysteine peptidase, putative 0.0321 0.0736 0.0069
Schistosoma mansoni histone deacetylase 4 5 0.0365 0.1033 0.0387
Loa Loa (eye worm) hypothetical protein 0.0402 0.1285 0.1285
Loa Loa (eye worm) hypothetical protein 0.0577 0.2461 0.2461
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Echinococcus granulosus cathepsin L cysteine protease 0.0321 0.0736 0.0069
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Onchocerca volvulus Cathepsin L homolog 0.0577 0.2461 1
Echinococcus granulosus cathepsin l1 0.0402 0.1285 0.0657
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Entamoeba histolytica cysteine proteinase, putative 0.0321 0.0736 0.0358
Leishmania major cathepsin L-like protease 0.0577 0.2461 0.3491
Plasmodium vivax histone deacetylase 2, putative 0.0365 0.1033 0.2019
Loa Loa (eye worm) histone deacetylase 0.0365 0.1033 0.1033
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Trypanosoma cruzi cysteine protease, putative 0.0321 0.0736 0.0069
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0321 0.0736 0.0125
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Leishmania major cathepsin L-like protease 0.0577 0.2461 0.3491
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Toxoplasma gondii cathepsin B 0.0626 0.2788 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0577 0.2461 0.8453
Onchocerca volvulus 0.0577 0.2461 1
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Trypanosoma brucei histone deacetylase, putative 0.0365 0.1033 0.0705
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Brugia malayi cathepsin L-like precursor 0.0402 0.1285 0.0657
Plasmodium vivax vivapain-1 0.0321 0.0736 0.0358
Echinococcus granulosus cathepsin l1 0.0577 0.2461 0.1918
Leishmania major cysteine peptidase A (CPA) 0.0577 0.2461 0.3491
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Plasmodium falciparum cysteine proteinase falcipain 1 0.0321 0.0736 0.0358
Leishmania major cathepsin L-like protease 0.1074 0.5798 1
Loa Loa (eye worm) hypothetical protein 0.1699 1 1
Echinococcus multilocularis cathepsin b 0.1699 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0577 0.2461 0.1918
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0321 0.0736 0.0125
Brugia malayi Cathepsin L-like precursor 0.0402 0.1285 0.0657
Trypanosoma cruzi cysteine peptidase, putative 0.1074 0.5798 0.5496
Leishmania major cathepsin L-like protease 0.0577 0.2461 0.3491
Loa Loa (eye worm) histone deacetylase 7A 0.0365 0.1033 0.1033
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1699 1 1
Leishmania major histone deacetylase, putative 0.0365 0.1033 0.0705
Echinococcus multilocularis histone deacetylase 6 0.0365 0.1033 0.0387
Echinococcus granulosus cathepsin L cysteine proteinase 0.0577 0.2461 0.1918
Brugia malayi Histone deacetylase family protein 0.0365 0.1033 0.0387
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0321 0.0736 0.0069
Brugia malayi Papain family cysteine protease containing protein 0.0321 0.0736 0.0069
Onchocerca volvulus 0.0577 0.2461 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1699 1 1
Echinococcus granulosus histone deacetylase 0.0365 0.1033 0.0387
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Onchocerca volvulus 0.0577 0.2461 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Loa Loa (eye worm) ctsf protein 0.0577 0.2461 0.2461
Brugia malayi Cathepsin L-like precursor 0.0577 0.2461 0.1918
Trypanosoma cruzi cysteine peptidase, putative 0.0577 0.2461 0.1918
Brugia malayi Cathepsin L-like cysteine proteinase 0.0402 0.1285 0.0657
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Giardia lamblia Cathepsin B precursor 0.0626 0.2788 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0577 0.2461 0.8453
Trypanosoma cruzi histone deacetylase, putative 0.0365 0.1033 0.0387
Schistosoma mansoni cathepsin F (C01 family) 0.0577 0.2461 0.1918
Loa Loa (eye worm) cathepsin B 0.0626 0.2788 0.2788
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Schistosoma mansoni cathepsin F (C01 family) 0.0402 0.1285 0.0657
Leishmania major cathepsin L-like protease 0.1074 0.5798 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Brugia malayi Cathepsin L-like precursor 0.0577 0.2461 0.1918
Entamoeba histolytica cysteine proteinase 2 0.0321 0.0736 0.0358
Echinococcus multilocularis cathepsin L 0.0321 0.0736 0.0069
Echinococcus granulosus histone deacetylase 6 0.0365 0.1033 0.0387
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0321 0.0736 0.0303
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Echinococcus granulosus cathepsin l cysteine peptidase 0.0577 0.2461 0.1918
Toxoplasma gondii histone deacetylase HDAC1 0.0365 0.1033 0.1707
Echinococcus multilocularis histone deacetylase 6 0.0372 0.1081 0.0439
Plasmodium falciparum histone deacetylase, putative 0.0365 0.1033 0.2019
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Trypanosoma cruzi major cysteine proteinase, putative 0.0642 0.2897 0.2385
Echinococcus granulosus cathepsin b 0.1699 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1699 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0321 0.0736 0.0358
Loa Loa (eye worm) fibroinase 0.0577 0.2461 0.2461
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0577 0.2461 0.2461
Entamoeba histolytica cysteine proteinase, putative 0.0321 0.0736 0.0358
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Plasmodium vivax histone deacetylase, putative 0.0365 0.1033 0.2019
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Trypanosoma cruzi cysteine peptidase, putative 0.1074 0.5798 0.5496
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0577 0.2461 0.1918
Echinococcus multilocularis histone deacetylase 0.0365 0.1033 0.0387
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0626 0.2788 0.2269
Onchocerca volvulus 0.0577 0.2461 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Leishmania major histone deacetylase, putative 0.0365 0.1033 0.0705
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0626 0.2788 0.4129
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Onchocerca volvulus Cathepsin F homolog 0.0577 0.2461 1
Echinococcus granulosus cysteine protease 0.0321 0.0736 0.0069
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.1699 1 1
Onchocerca volvulus Cathepsin L homolog 0.0577 0.2461 1
Trypanosoma brucei histone deacetylase 3 0.0365 0.1033 0.0705
Leishmania major cathepsin L-like protease 0.0577 0.2461 0.3491
Plasmodium vivax unspecified product 0.0321 0.0736 0.0358
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0321 0.0736 0.0069
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0577 0.2461 0.8453
Brugia malayi Cathepsin L-like precursor 0.0577 0.2461 0.1918
Entamoeba histolytica cysteine proteinase, putative 0.0577 0.2461 1
Loa Loa (eye worm) histone deacetylase 3 0.0311 0.0672 0.0672
Loa Loa (eye worm) hypothetical protein 0.0402 0.1285 0.1285
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Brugia malayi Histone deacetylase family protein 0.0365 0.1033 0.0387
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Plasmodium falciparum histone deacetylase 2 0.0365 0.1033 0.2019
Brugia malayi Cathepsin L-like precursor 0.0402 0.1285 0.0657
Trypanosoma brucei cysteine peptidase C (CPC) 0.0626 0.2788 0.4129
Leishmania major cathepsin L-like protease 0.1074 0.5798 1
Trypanosoma cruzi cruzipain precursor, putative 0.1074 0.5798 0.5496
Plasmodium vivax vivapain-2 0.0577 0.2461 1
Entamoeba histolytica cysteine proteinase 1, putative 0.0321 0.0736 0.0358
Brugia malayi Papain family cysteine protease containing protein 0.0577 0.2461 0.1918
Plasmodium vivax vivapain-3 0.0321 0.0736 0.0358
Giardia lamblia Cathepsin B precursor 0.0626 0.2788 1
Trypanosoma cruzi cysteine peptidase, putative 0.1074 0.5798 0.5496
Schistosoma mansoni histone deacetylase 4 5 0.0365 0.1033 0.0387
Loa Loa (eye worm) hypothetical protein 0.0218 0.0048 0.0048
Loa Loa (eye worm) hypothetical protein 0.0311 0.0672 0.0672
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Entamoeba histolytica cysteine proteinase, putative 0.0321 0.0736 0.0358
Trypanosoma cruzi cysteine proteinase, putative 0.0321 0.0736 0.0069
Schistosoma mansoni histone deacetylase hda2 0.0372 0.1081 0.0439
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0577 0.2461 0.8453
Echinococcus granulosus histone deacetylase 6 0.0372 0.1081 0.0439
Echinococcus multilocularis cysteine protease 0.0577 0.2461 0.1918
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0626 0.2788 0.2269
Plasmodium falciparum cysteine proteinase falcipain 3 0.0577 0.2461 1
Giardia lamblia Cathepsin B precursor 0.0626 0.2788 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0577 0.2461 0.2461
Echinococcus granulosus cathepsin L 0.0321 0.0736 0.0069
Echinococcus granulosus histone deacetylase 6 0.0365 0.1033 0.0387
Trypanosoma cruzi cysteine proteinase, putative 0.0321 0.0736 0.0069
Brugia malayi Cathepsin L-like precursor 0.0577 0.2461 0.1918
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1074 0.5798 1
Echinococcus multilocularis cathepsin b 0.1699 1 1
Entamoeba histolytica cysteine protease, putative 0.0577 0.2461 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1699 1 1
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0402 0.1285 0.2896
Entamoeba histolytica cysteine protease, putative 0.0321 0.0736 0.0358

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5174 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6611 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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