Detailed information for compound 1589845

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.425 | Formula: C24H19N3O4
  • H donors: 4 H acceptors: 4 LogP: 4.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(c1ccccc1)NC(=O)c1ccccc1NC(=O)c1cc2c([nH]1)cccc2
  • InChi: 1S/C24H19N3O4/c28-22(27-21(24(30)31)15-8-2-1-3-9-15)17-11-5-7-13-19(17)26-23(29)20-14-16-10-4-6-12-18(16)25-20/h1-14,21,25H,(H,26,29)(H,27,28)(H,30,31)
  • InChiKey: DPICGIFVBZZLMH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cholecystokinin A receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   444 aa 366 aa 23.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   444 aa 395 aa 24.6 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   444 aa 380 aa 24.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus 0.0105 0.3925 0.4478
Schistosoma mansoni ATP-binding cassette transporter 0.0017 0.0436 0.1088
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0017 0.0436 0.1088
Schistosoma mansoni Smad4 0.0007 0.0035 0.0063
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0007 0.0035 0.0063
Brugia malayi Glutamate receptor 2 precursor 0.0017 0.0436 0.0402
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.1306 0.331
Brugia malayi glutamate-cysteine ligase modifier subunit 0.003 0.0966 0.0935
Echinococcus multilocularis cpg binding protein 0.0028 0.088 0.2222
Toxoplasma gondii histone lysine methyltransferase SET1 0.0052 0.1804 0.3232
Trichomonas vaginalis aldo-keto reductase, putative 0.003 0.0966 0.1241
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.003 0.0966 0.0557
Onchocerca volvulus 0.0027 0.0819 0.0039
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0058 0.2044 0.5197
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.006 0.0128
Loa Loa (eye worm) oxidoreductase 0.0105 0.3925 0.3904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.1306 0.331
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.002 0.0564 0.1415
Plasmodium falciparum aldehyde reductase, putative 0.003 0.0966 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.006 0.0128
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0105 0.3925 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0105 0.3925 1
Echinococcus multilocularis smad 0.0007 0.0035 0.0063
Onchocerca volvulus 0.0105 0.3925 0.4478
Schistosoma mansoni potassium channel beta 0.003 0.0966 0.2443
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Schistosoma mansoni glutamate receptor kainate 0.0017 0.0436 0.1088
Echinococcus granulosus histone lysine methyltransferase setb 0.0026 0.0792 0.1997
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0125 0.009
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Echinococcus multilocularis glutamate receptor 2 0.0017 0.0436 0.1088
Toxoplasma gondii aldose reductase, putative 0.0105 0.3925 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Loa Loa (eye worm) oxidoreductase 0.0105 0.3925 0.3904
Echinococcus granulosus TGF beta signal transducer SmadC 0.0007 0.0035 0.0063
Schistosoma mansoni glutamate receptor NMDA 0.0087 0.322 0.82
Echinococcus multilocularis voltage gated potassium channel subunit 0.003 0.0966 0.2443
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.003 0.0966 0.0935
Schistosoma mansoni smad1 5 8 and 0.0007 0.0035 0.0063
Echinococcus multilocularis glutamate receptor NMDA 0.0067 0.2416 0.6146
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Giardia lamblia Aldose reductase 0.0105 0.3925 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Trichomonas vaginalis aldo-keto reductase, putative 0.003 0.0966 0.1241
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.3925 0.504
Echinococcus multilocularis aldo keto reductase 0.0105 0.3925 1
Loa Loa (eye worm) hypothetical protein 0.0258 1 1
Onchocerca volvulus 0.0105 0.3925 0.4478
Plasmodium falciparum aldo-keto reductase, putative 0.003 0.0966 0.5
Echinococcus granulosus aldo keto reductase 0.0105 0.3925 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.3925 0.3904
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Onchocerca volvulus 0.0105 0.3925 0.4478
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.3925 0.3904
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Loa Loa (eye worm) glutamate receptor 1 0.0017 0.0436 0.0402
Brugia malayi Glutamate receptor 1 precursor 0.0017 0.0436 0.0402
Echinococcus granulosus glutamate receptor 2 0.002 0.0564 0.1415
Leishmania major aldo-keto reductase-like protein 0.0105 0.3925 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.002 0.0564 0.1415
Trichomonas vaginalis aldo-keto reductase, putative 0.003 0.0966 0.1241
Echinococcus granulosus nmda type glutamate receptor 0.0073 0.2666 0.6785
Echinococcus multilocularis nmda type glutamate receptor 0.0073 0.2666 0.6785
Schistosoma mansoni smad1 5 8 and 0.0007 0.0035 0.0063
Trypanosoma brucei prostaglandin f synthase 0.0105 0.3925 1
Echinococcus multilocularis nmda type glutamate receptor 0.007 0.2544 0.6474
Leishmania major prostaglandin f synthase, putative 0.0105 0.3925 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0026 0.0792 0.1997
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.3925 0.3904
Echinococcus granulosus hypothetical protein 0.0105 0.3925 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.1306 0.331
Loa Loa (eye worm) MH2 domain-containing protein 0.0102 0.3794 0.3773
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0792 0.1997
Loa Loa (eye worm) transcription factor SMAD2 0.0102 0.3794 0.3773
Brugia malayi NADH-dependent xylose reductase 0.003 0.0966 0.0935
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0017 0.0436 0.1088
Onchocerca volvulus 0.0203 0.7788 1
Entamoeba histolytica aldose reductase, putative 0.0105 0.3925 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Schistosoma mansoni pol-related 0.0105 0.3925 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0792 0.1997
Echinococcus granulosus aldo keto reductase 0.0105 0.3925 1
Onchocerca volvulus 0.0105 0.3925 0.4478
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0125 0.0293
Trichomonas vaginalis conserved hypothetical protein 0.003 0.0966 0.1241
Brugia malayi Pre-SET motif family protein 0.0178 0.6816 0.6805
Mycobacterium ulcerans oxidoreductase 0.0105 0.3925 1
Brugia malayi MH2 domain containing protein 0.0102 0.3794 0.3773
Echinococcus multilocularis Smad4 0.0007 0.0035 0.0063
Schistosoma mansoni glutamate receptor kainate 0.0017 0.0436 0.1088
Schistosoma mansoni glutamate receptor kainate 0.0017 0.0436 0.1088
Mycobacterium leprae Conserved hypothetical protein 0.0075 0.2718 0.5922
Entamoeba histolytica aldose reductase, putative 0.0105 0.3925 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.3925 0.504
Schistosoma mansoni cpg binding protein 0.0028 0.088 0.2222
Loa Loa (eye worm) oxidoreductase 0.0105 0.3925 0.3904
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0125 0.0293
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.3925 0.504
Loa Loa (eye worm) oxidoreductase 0.0105 0.3925 0.3904
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.002 0.0564 0.1415
Trichomonas vaginalis aldo/keto reductase, putative 0.0105 0.3925 0.504
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0039 0.1306 0.1275
Loa Loa (eye worm) glutamate receptor 2 0.0017 0.0436 0.0402
Loa Loa (eye worm) CXXC zinc finger family protein 0.0027 0.0819 0.0787
Echinococcus granulosus mothers against decapentaplegic 5 0.0007 0.0035 0.0063
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0039 0.1306 0.1275
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.1306 0.331
Echinococcus granulosus Smad4 0.0007 0.0035 0.0063
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Trypanosoma cruzi aldo-keto reductase 0.0105 0.3925 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Echinococcus granulosus glutamate receptor NMDA 0.0067 0.2416 0.6146
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0105 0.3925 0.3904
Echinococcus granulosus aldo keto reductase family 1, member B4 0.003 0.0966 0.2443
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.002 0.0564 0.1415
Schistosoma mansoni cpg binding protein 0.0027 0.0819 0.2068
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.003 0.0966 0.0557
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0026 0.0792 0.1997
Loa Loa (eye worm) oxidoreductase 0.0105 0.3925 0.3904
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.003 0.0966 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0039 0.1306 0.331
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0039 0.1306 0.331
Entamoeba histolytica aldose reductase, putative 0.0105 0.3925 1
Trichomonas vaginalis set domain proteins, putative 0.0203 0.7788 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0178 0.6816 0.6805
Giardia lamblia Aldose reductase 0.0105 0.3925 0.5
Echinococcus granulosus voltage gated potassium channel subunit 0.003 0.0966 0.2443
Echinococcus granulosus cpg binding protein 0.0028 0.088 0.2222
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0007 0.0035 0.0063
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.006 0.0128
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Onchocerca volvulus 0.003 0.0966 0.0249
Toxoplasma gondii aldo-keto reductase 0.003 0.0966 0.0557
Schistosoma mansoni aldo-keto reductase 0.0105 0.3925 1
Brugia malayi sulfakinin receptor protein 0.0258 1 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.002 0.0564 0.1415
Echinococcus granulosus aldo keto reductase 0.0105 0.3925 1
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.002 0.0564 0.1415
Echinococcus multilocularis aldo keto reductase 0.0105 0.3925 1
Schistosoma mansoni cpg binding protein 0.0028 0.088 0.2222
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.3925 0.504
Loa Loa (eye worm) hypothetical protein 0.0026 0.0792 0.076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0039 0.1306 0.331
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.006 0.0128
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0026 0.0792 0.1997
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Schistosoma mansoni smad 0.0007 0.0035 0.0063
Trypanosoma cruzi aldo/keto reductase, putative 0.0105 0.3925 1
Plasmodium vivax aldehyde reductase, putative 0.003 0.0966 1
Schistosoma mansoni smad1 5 8 and 0.0007 0.0035 0.0063
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.006 0.0128
Schistosoma mansoni glutamate receptor NMDA 0.0017 0.0436 0.1088
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Echinococcus multilocularis aldo keto reductase 0.0105 0.3925 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.3925 0.3904
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Onchocerca volvulus 0.0105 0.3925 0.4478
Echinococcus granulosus aldehyde reductase 0.0075 0.2718 0.6918
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.002 0.0564 0.1415
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0105 0.3925 1
Brugia malayi Pre-SET motif family protein 0.0026 0.0792 0.076
Echinococcus granulosus glutamate receptor 2 0.0014 0.0314 0.0776
Echinococcus granulosus nmda type glutamate receptor 0.007 0.2544 0.6474
Echinococcus granulosus smad 0.0007 0.0035 0.0063
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Echinococcus multilocularis mothers against decapentaplegic 5 0.0007 0.0035 0.0063
Brugia malayi CXXC zinc finger family protein 0.0027 0.0819 0.0787
Schistosoma mansoni aldo-keto reductase 0.0105 0.3925 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0105 0.3925 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0025 0.0732 0.1843
Schistosoma mansoni glutamate receptor AMPA 0.0017 0.0436 0.1088
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.002 0.0564 0.1415
Echinococcus multilocularis aldehyde reductase 0.0075 0.2718 0.6918
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0105 0.3925 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0026 0.0792 0.1997
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0105 0.3925 0.504
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Trypanosoma brucei aldo-keto reductase, putative 0.0105 0.3925 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0105 0.3925 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0105 0.3925 0.504
Echinococcus multilocularis glutamate receptor 2 0.002 0.0564 0.1415
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0121 0.0086
Trichomonas vaginalis alcohol dehydrogenase, putative 0.003 0.0966 0.1241
Echinococcus multilocularis glutamate receptor 2 0.0014 0.0314 0.0776
Echinococcus multilocularis aldo keto reductase 0.0105 0.3925 1
Schistosoma mansoni glutamate receptor AMPA 0.0017 0.0436 0.1088

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.317 uM Displacement of [125I]-BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acini after 120 hrs by gamma-counting ChEMBL. 21728335

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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