Detailed information for compound 1251418

Basic information

Technical information
  • TDR Targets ID: 1251418
  • Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoe thyl]-N-(4-methoxyphenyl)-4-methyl-2,6-dioxo- 3H-pyrimidine-5-sulfonamide
  • MW: 484.525 | Formula: C23H24N4O6S
  • H donors: 2 H acceptors: 7 LogP: 2.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)N(S(=O)(=O)c1c(C)nc(nc1O)O)CC(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C23H24N4O6S/c1-15-21(22(29)25-23(30)24-15)34(31,32)27(18-7-9-19(33-2)10-8-18)14-20(28)26-12-11-16-5-3-4-6-17(16)13-26/h3-10H,11-14H2,1-2H3,(H2,24,25,29,30)
  • InChiKey: OJNAIMMRPJZZQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-N-(4-methoxyphenyl)-4-methyl-2,6-dioxo-3H-pyrimidine-5-sulfonamide
  • N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl]-2,4-diketo-N-(4-methoxyphenyl)-6-methyl-1H-pyrimidine-5-sulfonamide
  • MLS000119268
  • SMR000096189
  • MLS000878491

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 15-lipoxygenase 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
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0022 0.0241 0.0346
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0936 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0048 0.1331 0.1262
Schistosoma mansoni hypothetical protein 0.0182 0.697 1
Loa Loa (eye worm) beta-lactamase 0.0039 0.0936 0.0838
Loa Loa (eye worm) hypothetical protein 0.0024 0.0313 0.0208
Onchocerca volvulus 0.0027 0.0439 0.0141
Loa Loa (eye worm) hypothetical protein 0.0027 0.0439 0.0335
Schistosoma mansoni survival motor neuron protein 0.0052 0.1489 0.2136
Brugia malayi intermediate filament protein 0.0027 0.0439 0.013
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.1713 0.0886
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3254 0.4668
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0439 0.0335
Onchocerca volvulus 0.0039 0.0936 0.0698
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0328 0.047
Loa Loa (eye worm) hypothetical protein 0.0039 0.0936 0.0838
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0439 0.013
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0936 0.1343
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0093 0.3254 0.3036
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0936 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0933 0.086
Schistosoma mansoni lamin 0.0027 0.0439 0.063
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.056 0.0803
Brugia malayi beta-lactamase family protein 0.0039 0.0936 0.0643
Loa Loa (eye worm) hypothetical protein 0.0039 0.0936 0.0838
Mycobacterium leprae Probable lipase LipE 0.0039 0.0936 0.5
Echinococcus multilocularis zinc finger protein 0.0021 0.0193 0.0115
Echinococcus granulosus RUN 0.0024 0.0313 0.0236
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.1713 0.1445
Schistosoma mansoni rab6-interacting 0.0024 0.0313 0.0449
Echinococcus granulosus zinc finger protein 0.0021 0.0193 0.0115
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.1489 0.1214
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0079 0.0114
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0936 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.2008 0.1944
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1713 1
Loa Loa (eye worm) doublecortin family protein 0.0024 0.0313 0.0208
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0313 0.0236
Echinococcus multilocularis lamin dm0 0.0027 0.0439 0.0362
Echinococcus multilocularis RUN 0.0024 0.0313 0.0236
Brugia malayi PHD-finger family protein 0.0027 0.0435 0.0125
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0514 0.0438
Onchocerca volvulus 0.0052 0.1489 0.1317
Echinococcus multilocularis geminin 0.0182 0.697 0.6946
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.2008 0.1944
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0936 0.1343
Schistosoma mansoni lipoxygenase 0.0024 0.0313 0.0449
Schistosoma mansoni loxhd1 0.0024 0.0313 0.0449
Loa Loa (eye worm) hypothetical protein 0.0046 0.1237 0.1142
Echinococcus multilocularis Polycystic kidney disease protein 0.0024 0.0313 0.0236
Echinococcus granulosus Polycystic kidney disease protein 0.0024 0.0313 0.0236
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1713 0.1647
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.056 0.0803
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0933 0.086
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.2122 0.2059
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0439 0.0335
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0207 0.8034 0.8013
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0936 0.0864
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0313 0.0236
Loa Loa (eye worm) hypothetical protein 0.0024 0.0313 0.0208
Echinococcus granulosus intermediate filament protein 0.0027 0.0439 0.0362
Schistosoma mansoni hypothetical protein 0.0052 0.1489 0.2136
Echinococcus multilocularis musashi 0.0027 0.0439 0.0362
Loa Loa (eye worm) hypothetical protein 0.0041 0.1043 0.0946
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.3254 0.32
Loa Loa (eye worm) hypothetical protein 0.0048 0.1331 0.1237
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0328 0.025
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0936 1
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0241 0.0136
Loa Loa (eye worm) hypothetical protein 0.0044 0.115 0.1054
Echinococcus granulosus lipoxygenase domain containing protein 0.0024 0.0313 0.0236
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3254 0.4668
Schistosoma mansoni hypothetical protein 0.0182 0.697 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.2122 0.2059
Loa Loa (eye worm) hypothetical protein 0.0076 0.2506 0.2425
Echinococcus multilocularis survival motor neuron protein 1 0.0253 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.3254 0.32
Onchocerca volvulus 0.0039 0.0936 0.0698
Leishmania major hypothetical protein, conserved 0.0039 0.0936 0.5464
Brugia malayi Pre-SET motif family protein 0.0207 0.8034 0.797
Plasmodium vivax SET domain protein, putative 0.003 0.056 0.3959
Schistosoma mansoni polycystin 1-related 0.0024 0.0313 0.0449
Onchocerca volvulus 0.0039 0.0936 0.0698
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0093 0.3254 0.32
Onchocerca volvulus 0.003 0.056 0.0276
Onchocerca volvulus 0.0027 0.0439 0.0141
Schistosoma mansoni bromodomain containing protein 0.0068 0.2169 0.3113
Brugia malayi Pre-SET motif family protein 0.003 0.056 0.0255
Brugia malayi beta-lactamase family protein 0.0039 0.0936 0.0643
Brugia malayi Bromodomain containing protein 0.0041 0.104 0.075
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0079 0.0114
Brugia malayi Bromodomain containing protein 0.008 0.2699 0.2463
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.1551 0.146
Echinococcus granulosus lamin dm0 0.0027 0.0439 0.0362
Trichomonas vaginalis set domain proteins, putative 0.0235 0.9239 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0936 0.0838
Echinococcus granulosus survival motor neuron protein 1 0.0253 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0328 0.025
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.1713 0.1647
Loa Loa (eye worm) hypothetical protein 0.0039 0.0936 0.0838
Toxoplasma gondii ABC1 family protein 0.0039 0.0936 1
Echinococcus granulosus lamin 0.0027 0.0439 0.0362
Plasmodium falciparum LCCL domain-containing protein 0.0024 0.0313 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0093 0.3254 0.32
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.1331 0.1909
Schistosoma mansoni zinc finger protein 0.0021 0.0193 0.0277
Echinococcus multilocularis lipoxygenase domain containing protein 0.0024 0.0313 0.0236
Echinococcus multilocularis lamin 0.0027 0.0439 0.0362
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.1713 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0936 0.0838
Onchocerca volvulus 0.0235 0.9239 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.9709 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.1713 0.2458
Schistosoma mansoni lipoxygenase 0.0067 0.2122 0.3045
Brugia malayi beta-lactamase 0.0039 0.0936 0.0643
Schistosoma mansoni intermediate filament proteins 0.0027 0.0439 0.063
Loa Loa (eye worm) hypothetical protein 0.0039 0.0936 0.0838
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0093 0.3254 0.4668
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0048 0.1331 0.1909
Echinococcus granulosus geminin 0.0182 0.697 0.6946
Schistosoma mansoni rab6-interacting 0.0024 0.0313 0.0449
Loa Loa (eye worm) hypothetical protein 0.0039 0.0936 0.0838
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0093 0.3254 0.3181
Schistosoma mansoni hypothetical protein 0.0024 0.0313 0.0449
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.1713 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0418 0.0315
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.056 0.0484
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0936 0.5
Schistosoma mansoni lamin 0.0027 0.0439 0.063
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0936 0.0643
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0936 0.0864
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0048 0.1331 0.1262

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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