Detailed information for compound 30849

Basic information

Technical information
  • TDR Targets ID: 30849
  • Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimi din-1-yl]acetyl]amino]-N-[3-(diethylamino)-3- oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentana mide
  • MW: 610.652 | Formula: C31H36F2N6O5
  • H donors: 3 H acceptors: 5 LogP: 2.45 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(C(=O)CCNC(=O)C(C(=O)C(NC(=O)Cn1c(=O)c(N)cnc1c1cccc(c1)C)Cc1ccccc1)(F)F)CC
  • InChi: 1S/C31H36F2N6O5/c1-4-38(5-2)26(41)14-15-35-30(44)31(32,33)27(42)24(17-21-11-7-6-8-12-21)37-25(40)19-39-28(36-18-23(34)29(39)43)22-13-9-10-20(3)16-22/h6-13,16,18,24H,4-5,14-15,17,19,34H2,1-3H3,(H,35,44)(H,37,40)
  • InChiKey: PWVRTWWSNMKTDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-[5-amino-2-(m-tolyl)-6-oxo-pyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxo-propyl]-2,2-difluoro-3-oxo-5-phenyl-pentanamide
  • 4-[[2-[5-amino-2-(m-tolyl)-6-oxo-1-pyrimidinyl]-1-oxoethyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
  • 4-[2-[5-azanyl-2-(3-methylphenyl)-6-oxo-pyrimidin-1-yl]ethanoylamino]-N-[3-(diethylamino)-3-oxo-propyl]-2,2-difluoro-3-oxo-5-phenyl-pentanamide
  • 4-[[2-[5-amino-6-keto-2-(m-tolyl)pyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-keto-propyl]-2,2-difluoro-3-keto-5-phenyl-valeramide
  • 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(3-diethylamino-3-oxopropyl)-2,2-difluoro-3-oxo-5-phenylpentanamide
  • 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxo-pyrimidin-1-yl]acetyl]amino]-N-(3-diethylamino-3-oxo-propyl)-2,2-difluoro-3-oxo-5-phenyl-pentanamide
  • 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxo-1-pyrimidinyl]-1-oxoethyl]amino]-N-(3-diethylamino-3-oxopropyl)-2,2-difluoro-3-oxo-5-phenylpentanamide
  • 4-[[2-[5-amino-6-keto-2-(3-methylphenyl)pyrimidin-1-yl]acetyl]amino]-N-(3-diethylamino-3-keto-propyl)-2,2-difluoro-3-keto-5-phenyl-valeramide
  • 4-[2-[5-amino-2-(3-methylphenyl)-6-oxo-pyrimidin-1-yl]ethanoylamino]-N-(3-diethylamino-3-oxo-propyl)-2,2-difluoro-3-oxo-5-phenyl-pentanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chymotrypsin C (caldecrin) Starlite/ChEMBL References
Homo sapiens chymase 1, mast cell Starlite/ChEMBL 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 Trypsin family protein chymase 1, mast cell 247 aa 295 aa 24.1 %
Brugia malayi Trypsin family protein chymotrypsin C (caldecrin) 268 aa 236 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1023 0.6823 0.7142
Echinococcus multilocularis zinc finger protein 0.0021 0.0075 0.011
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Schistosoma mansoni carbonic anhydrase 0.0466 0.3071 0.3215
Echinococcus granulosus histone arginine methyltransferase CARMER 0.0018 0.0052 0.0076
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0047
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0049 0.0265 0.0339
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0049 0.0265 0.0339
Loa Loa (eye worm) hypothetical protein 0.0041 0.0207 0.0295
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0174 0.0255
Entamoeba histolytica hypothetical protein 0.0049 0.0265 0.0224
Echinococcus granulosus neuropeptide receptor A26 0.0463 0.3052 0.4473
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0032 0.0145 0.0094
Schistosoma mansoni hypothetical protein 0.0018 0.0052 0.0054
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0768 0.5103 0.7358
Plasmodium falciparum carbonic anhydrase 0.0466 0.3071 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0174 0.0255
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0032 0.0148 0.0011
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0032 0.0148 0.0319
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0047 0.0049
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0033
Entamoeba histolytica carbonic anhydrase, putative 0.1429 0.9554 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1023 0.6823 0.9745
Schistosoma mansoni carbonic anhydrase-related 0.0466 0.3071 0.3215
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0466 0.3071 0.4501
Echinococcus multilocularis neuropeptide receptor A26 0.0463 0.3052 0.4473
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Trypanosoma brucei carbonic anhydrase-like protein 0.1023 0.6823 1
Schistosoma mansoni zinc finger protein 0.0021 0.0075 0.0078
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0032 0.0145 0.0152
Echinococcus granulosus Mastin 0.0015 0.0032 0.0047
Echinococcus granulosus carbonic anhydrase 0.0466 0.3071 0.4501
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0045
Echinococcus multilocularis Mastin 0.0015 0.0032 0.0047
Echinococcus granulosus glycoprotein Antigen 5 0.0015 0.0032 0.0047
Brugia malayi Protein arginine N-methyltransferase 0.0018 0.0052 0.0076
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0095 0.0139
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0015 0.0032 0.0047
Echinococcus multilocularis carbonic anhydrase 0.0466 0.3071 0.4501
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0015 0.0032 0.0047
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1023 0.6823 0.7142
Echinococcus granulosus carbonic anhydrase II 0.1023 0.6823 1
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0049 0.0265 0.0224
Loa Loa (eye worm) hypothetical protein 0.0018 0.0051 0.0073
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0032 0.0145 0.0094
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0033
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Loa Loa (eye worm) Carm1-pending protein 0.0018 0.0052 0.0074
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0466 0.3071 0.4501
Brugia malayi Bromodomain containing protein 0.0077 0.0449 0.0658
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0018 0.0052 0.0018
Brugia malayi hypothetical protein 0.0049 0.0265 0.0388
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0033
Loa Loa (eye worm) hypothetical protein 0.0044 0.0231 0.0329
Schistosoma mansoni carbonic anhydrase-related 0.0466 0.3071 0.3215
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0033
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0045
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0095 0.0139
Echinococcus multilocularis carbonic anhydrase 0.0466 0.3071 0.4501
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0466 0.3071 0.4501
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0051 0.0075
Onchocerca volvulus 0.0015 0.0032 0.0246
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0032 0.0145 0.0152
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0033
Brugia malayi CXXC zinc finger family protein 0.0029 0.0126 0.0184
Echinococcus granulosus enteropeptidase 0.0015 0.0032 0.0047
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1023 0.6823 1
Onchocerca volvulus 0.0015 0.0032 0.0246
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0045
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0015 0.0032 0.0047
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0033
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0047 0.0049
Echinococcus multilocularis neuropeptide s receptor 0.0463 0.3052 0.4473
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0071 0.0101
Schistosoma mansoni bromodomain containing protein 0.0065 0.037 0.0387
Schistosoma mansoni hypothetical protein 0.0015 0.0032 0.0033
Toxoplasma gondii hypothetical protein 0.0466 0.3071 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0466 0.3071 0.4386
Loa Loa (eye worm) hypothetical protein 0.0466 0.3071 0.4386
Loa Loa (eye worm) hypothetical protein 0.105 0.7002 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0051 0.0075
Echinococcus granulosus zinc finger protein 0.0021 0.0075 0.011
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0018 0.0052 0.0025
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0045
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1023 0.6823 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0045
Schistosoma mansoni carbonic anhydrase-related 0.0466 0.3071 0.3215
Schistosoma mansoni cpg binding protein 0.0032 0.015 0.0156
Brugia malayi hypothetical protein 0.0015 0.0032 0.0047
Schistosoma mansoni carbonic anhydrase 0.1429 0.9554 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1023 0.6823 1
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0018 0.0052 0.0076
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.096 0.6397 1
Brugia malayi Carm1-pending protein 0.0018 0.0052 0.0076
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0032 0.0148 0.0166
Brugia malayi Trypsin family protein 0.0015 0.0032 0.0047
Onchocerca volvulus 0.0015 0.0032 0.0246
Schistosoma mansoni hypothetical protein 0.0015 0.0035 0.0037
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0032 0.0148 0.0117
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0049 0.0265 0.0339
Onchocerca volvulus 0.0202 0.1289 1
Schistosoma mansoni cpg binding protein 0.0032 0.015 0.0156
Trichomonas vaginalis conserved hypothetical protein 0.1495 1 1
Onchocerca volvulus Putative sulfate transporter 0.0202 0.1289 1
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0018 0.0052 0.0025
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.0018 0.0052 0.0076
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0466 0.3071 0.4501
Leishmania major arginine N-methyltransferase, type I 0.0018 0.0052 0.0018
Leishmania major carbonic anhydrase-like protein 0.1023 0.6823 0.7131
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0045
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0018 0.0052 0.0025
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0032 0.0145 0.0212
Echinococcus multilocularis protein arginine methyltransferase 0.0032 0.0145 0.0212
Onchocerca volvulus 0.0015 0.0032 0.0246
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Echinococcus multilocularis cpg binding protein 0.0032 0.015 0.0219
Loa Loa (eye worm) hypothetical protein 0.0049 0.0265 0.0378
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Schistosoma mansoni protein arginine n-methyltransferase 0.0018 0.0052 0.0054
Chlamydia trachomatis sulfate transporter 0.0032 0.0148 0.5
Echinococcus granulosus neuropeptide s receptor 0.0463 0.3052 0.4473
Echinococcus granulosus protein arginine N methyltransferase 8 0.0032 0.0145 0.0212
Echinococcus granulosus cpg binding protein 0.0032 0.015 0.0219
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0015 0.0032 0.0033
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.0032 0.0145 0.0308
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0126 0.0179
Loa Loa (eye worm) hypothetical protein 0.0038 0.0191 0.0272
Mycobacterium ulcerans integral membrane transporter 0.0032 0.0148 0.0117
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0466 0.3071 0.4501
Schistosoma mansoni cpg binding protein 0.0029 0.0126 0.0131
Schistosoma mansoni zinc finger protein 0.0015 0.0035 0.0037
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0047 0.0069
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0032 0.0145 0.0152
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0032 0.0148 0.0166
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0343 0.0359
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0051 0.0053
Onchocerca volvulus 0.0029 0.0126 0.0974
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0018 0.0052 0.0025
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0015 0.0032 0.0047
Echinococcus granulosus methyltransferase protein 5 0.0018 0.0052 0.0076
Echinococcus multilocularis transmembrane protease serine 3 0.0015 0.0032 0.0047
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0095 0.0099
Brugia malayi Trypsin-like protease protein 5 0.0015 0.0032 0.0047
Schistosoma mansoni hypothetical protein 0.0015 0.0032 0.0033
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0346 0.0507
Brugia malayi Trypsin family protein 0.0015 0.0032 0.0047
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0051 0.0073
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0032 0.0145 0.0094
Echinococcus multilocularis glycoprotein Antigen 5 0.0015 0.0032 0.0047
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0004 0.0006
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1429 0.9554 1
Loa Loa (eye worm) hypothetical protein 0.0466 0.3071 0.4386
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0894 0.5951 0.9089
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0315 0.0871
Echinococcus multilocularis carbonic anhydrase II 0.1023 0.6823 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0047 0.0069
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0051 0.0053
Brugia malayi Trypsin family protein 0.0015 0.0032 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.1495 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1023 0.6823 0.9745
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0015 0.0032 0.0033
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1023 0.6823 1
Brugia malayi PHD-finger family protein 0.0027 0.0111 0.0163
Echinococcus granulosus carbonic anhydrase 0.0466 0.3071 0.4501
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Trypanosoma cruzi arginine N-methyltransferase, type I 0.0018 0.0052 0.0025
Loa Loa (eye worm) hypothetical protein 0.0015 0.0032 0.0045
Echinococcus multilocularis enteropeptidase 0.0015 0.0032 0.0047
Onchocerca volvulus 0.0015 0.0032 0.0246
Onchocerca volvulus 0.0015 0.0032 0.0246
Leishmania major carbonic anhydrase family protein, putative 0.1429 0.9554 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0346 0.0507
Schistosoma mansoni hypothetical protein 0.0021 0.0071 0.0074
Echinococcus granulosus protein arginine N methyltransferase 7 0.0018 0.0052 0.0076
Echinococcus granulosus carbonic anhydrase 0.0466 0.3071 0.4501
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0018 0.0052 0.0074
Mycobacterium ulcerans carbonic anhydrase 0.1429 0.9554 0.9553
Echinococcus granulosus protein arginine methyltransferase 0.0032 0.0145 0.0212
Schistosoma mansoni cercarial elastase (S01 family) 0.0015 0.0032 0.0033
Brugia malayi Bromodomain containing protein 0.0038 0.019 0.0279
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0032 0.0148 0.0166
Loa Loa (eye worm) hypothetical protein 0.0071 0.0409 0.0584
Leishmania major arginine N-methyltransferase-like protein 0.0032 0.0145 0.0115
Loa Loa (eye worm) trypsin family protein 0.0015 0.0032 0.0045
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0032 0.0148 0.0117
Echinococcus multilocularis carbonic anhydrase 0.0466 0.3071 0.4501
Brugia malayi Trypsin family protein 0.0015 0.0032 0.0047
Plasmodium vivax sulfate transporter, putative 0.0032 0.0148 1
Schistosoma mansoni hypothetical protein 0.0466 0.3071 0.3215
Echinococcus granulosus transmembrane protease serine 3 0.0015 0.0032 0.0047

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 33.7 nM In vitro inhibitory activity was determined against human heart chymase ChEMBL. 11312928
Ki (binding) = 33.7 nM In vitro inhibitory activity was determined against human heart chymase ChEMBL. 11312928
Ki (binding) = 295 nM In vitro inhibitory activity was determined against bovine pancreas chymotrypsin ChEMBL. 11312928
Ki (binding) = 295 nM In vitro inhibitory activity was determined against bovine pancreas chymotrypsin ChEMBL. 11312928
Selectivity (binding) = 8.75 The selectivity was determined for chymotrypsin to that of chymase ChEMBL. 11312928

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

1 literature reference was collected for this gene.

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