Detailed information for compound 866544

Basic information

Technical information
  • TDR Targets ID: 866544
  • Name: methyl 2-[[2-(2-methoxyethyl)-1-oxo-3-thiophe n-2-yl3,4-dihydroisoquinoline-4-carbonyl]amin o]benzoate
  • MW: 464.533 | Formula: C25H24N2O5S
  • H donors: 1 H acceptors: 3 LogP: 3.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN1C(=O)c2ccccc2C(C1c1cccs1)C(=O)Nc1ccccc1C(=O)OC
  • InChi: 1S/C25H24N2O5S/c1-31-14-13-27-22(20-12-7-15-33-20)21(16-8-3-4-9-17(16)24(27)29)23(28)26-19-11-6-5-10-18(19)25(30)32-2/h3-12,15,21-22H,13-14H2,1-2H3,(H,26,28)
  • InChiKey: ZUXMWAHGXXHXEN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[[2-(2-methoxyethyl)-1-oxo-3-(2-thienyl)3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
  • 2-[[[2-(2-methoxyethyl)-1-oxo-3-(2-thienyl)-3,4-dihydroisoquinolin-4-yl]-oxomethyl]amino]benzoic acid methyl ester
  • 2-[[1-keto-2-(2-methoxyethyl)-3-(2-thienyl)3,4-dihydroisoquinoline-4-carbonyl]amino]benzoic acid methyl ester
  • methyl 2-[[2-(2-methoxyethyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinolin-4-yl]carbonylamino]benzoate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.2483 0.5
Onchocerca volvulus 0.0021 0.0434 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.2483 0.5
Schistosoma mansoni tar DNA-binding protein 0.0057 0.2577 0.9936
Loa Loa (eye worm) PHD-finger family protein 0.0019 0.0288 0.0195
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.2483 0.962
Schistosoma mansoni tar DNA-binding protein 0.0057 0.2577 0.9936
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0049 0.2066 0.199
Echinococcus multilocularis musashi 0.0021 0.0434 0.1364
Brugia malayi Bromodomain containing protein 0.0068 0.3228 0.3195
Brugia malayi TAR-binding protein 0.0057 0.2577 0.2542
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0528 0.5
Loa Loa (eye worm) RNA binding protein 0.0057 0.2577 0.2506
Echinococcus multilocularis fetal alzheimer antigen, falz 0.002 0.0392 0.1196
Trypanosoma brucei PAB1-binding protein , putative 0.0023 0.0528 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0528 0.5
Echinococcus granulosus lamin dm0 0.0021 0.0434 0.1364
Brugia malayi PHD-finger family protein 0.0023 0.052 0.0474
Echinococcus multilocularis tar DNA binding protein 0.0057 0.2577 1
Loa Loa (eye worm) TAR-binding protein 0.0057 0.2577 0.2506
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.1646 0.6248
Schistosoma mansoni zinc finger protein 0.0018 0.0231 0.0891
Schistosoma mansoni tar DNA-binding protein 0.0057 0.2577 0.9936
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0033 0.1115 0.4111
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.1646 0.6248
Brugia malayi RNA binding protein 0.0057 0.2577 0.2542
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.1646 0.1606
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.2483 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0095 0.0366
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0054 0.2401 0.9287
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.2483 0.2447
Loa Loa (eye worm) intermediate filament protein 0.0021 0.0434 0.0342
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0528 1
Loa Loa (eye worm) bromodomain containing protein 0.0016 0.0128 0.0033
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0095 0.0366
Onchocerca volvulus 0.0021 0.0434 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.1646 0.6248
Loa Loa (eye worm) hypothetical protein 0.0023 0.0528 0.0437
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0095 0.0366
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.2483 0.5
Brugia malayi Bromodomain containing protein 0.0035 0.1243 0.1202
Schistosoma mansoni tar DNA-binding protein 0.0057 0.2577 0.9936
Brugia malayi RNA recognition motif domain containing protein 0.0057 0.2577 0.2542
Loa Loa (eye worm) hypothetical protein 0.0021 0.0434 0.0342
Loa Loa (eye worm) hypothetical protein 0.0039 0.1479 0.1397
Brugia malayi Intermediate filament tail domain containing protein 0.0021 0.0434 0.0388
Loa Loa (eye worm) hypothetical protein 0.0021 0.041 0.0319
Echinococcus multilocularis lamin 0.0021 0.0434 0.1364
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0057 0.2577 0.2506
Loa Loa (eye worm) hypothetical protein 0.0064 0.2996 0.2929
Echinococcus granulosus fetal alzheimer antigen falz 0.002 0.0392 0.1196
Schistosoma mansoni lamin 0.0021 0.0434 0.1671
Schistosoma mansoni hypothetical protein 0.0019 0.0288 0.1112
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0095 0.0366
Toxoplasma gondii LsmAD domain-containing protein 0.0023 0.0528 0.5
Schistosoma mansoni lamin 0.0021 0.0434 0.1671
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0021 0.0434 0.0342
Echinococcus granulosus lamin 0.0021 0.0434 0.1364
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0054 0.2401 0.9287
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0033 0.1115 0.4111
Schistosoma mansoni bromodomain containing protein 0.0058 0.2594 1
Plasmodium vivax ataxin-2 like protein, putative 0.0023 0.0528 0.5
Echinococcus granulosus tar DNA binding protein 0.0057 0.2577 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1646 0.6345
Schistosoma mansoni tar DNA-binding protein 0.0057 0.2577 0.9936
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1646 0.6345
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0528 1
Echinococcus granulosus intermediate filament protein 0.0021 0.0434 0.1364
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.002 0.0392 0.151
Echinococcus multilocularis lamin dm0 0.0021 0.0434 0.1364
Loa Loa (eye worm) hypothetical protein 0.0037 0.1375 0.1293
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1646 0.6345
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.2483 0.9572
Echinococcus multilocularis zinc finger protein 0.0018 0.0231 0.0549
Schistosoma mansoni intermediate filament proteins 0.0021 0.0434 0.1671
Loa Loa (eye worm) hypothetical protein 0.0035 0.1247 0.1163
Brugia malayi hypothetical protein 0.0023 0.0528 0.0482
Echinococcus granulosus zinc finger protein 0.0018 0.0231 0.0549
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.1646 0.6248
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0182 1 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.2483 0.962
Leishmania major hypothetical protein, conserved 0.0023 0.0528 0.2125
Brugia malayi intermediate filament protein 0.0021 0.0434 0.0388
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.1646 0.1566

Activities

No activities found for this compound.

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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