Detailed information for compound 223533

Basic information

Technical information
  • TDR Targets ID: 223533
  • Name: N-benzoyl-N-(3-pyridin-2-ylisoquinolin-1-yl)b enzamide
  • MW: 429.469 | Formula: C28H19N3O2
  • H donors: 0 H acceptors: 4 LogP: 5.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(c1nc(cc2c1cccc2)c1ccccn1)C(=O)c1ccccc1)c1ccccc1
  • InChi: 1S/C28H19N3O2/c32-27(20-11-3-1-4-12-20)31(28(33)21-13-5-2-6-14-21)26-23-16-8-7-15-22(23)19-25(30-26)24-17-9-10-18-29-24/h1-19H
  • InChiKey: GWNBKSYDEHEQNG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-benzoyl-N-[3-(2-pyridyl)-1-isoquinolyl]benzamide
  • N-(phenylcarbonyl)-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
  • N-(benzoyl)-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
  • N-(benzoyl)-N-[3-(2-pyridyl)-1-isoquinolyl]benzamide
  • N-(oxo-phenylmethyl)-N-[3-(2-pyridyl)-1-isoquinolyl]benzamide
  • N-phenylcarbonyl-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide

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 aldehyde dehydrogenase 0.0037 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.2231 0.613
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0037 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0037 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0016 0.3474 0.3474
Brugia malayi intermediate filament protein 0.0016 0.3639 1
Schistosoma mansoni lamin 0.0016 0.3639 0.3639
Loa Loa (eye worm) hypothetical protein 0.0012 0.2231 0.613
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0011 0.203 0.203
Schistosoma mansoni intermediate filament proteins 0.0016 0.3639 0.3639
Brugia malayi AMP-binding enzyme family protein 0.0016 0.3474 0.9547
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0037 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0016 0.3474 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0016 0.3474 0.3474
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0016 0.3474 0.3474
Mycobacterium ulcerans hypothetical protein 0.0016 0.3474 0.3474
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0016 0.3639 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0016 0.3474 0.3474
Loa Loa (eye worm) hypothetical protein 0.0016 0.3474 0.9547
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0012 0.2231 0.2231
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.2231 0.613
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0016 0.3474 0.3474
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0011 0.203 0.203
Onchocerca volvulus 0.0016 0.3639 1
Echinococcus multilocularis lamin dm0 0.0016 0.3639 0.3639
Onchocerca volvulus 0.0016 0.3639 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0016 0.3474 1
Schistosoma mansoni aldehyde dehydrogenase 0.0037 1 1
Schistosoma mansoni lamin 0.0016 0.3639 0.3639
Toxoplasma gondii aldehyde dehydrogenase 0.0037 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.2231 0.613
Loa Loa (eye worm) hypothetical protein 0.0008 0.1009 0.2773
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0016 0.3474 0.3474
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.3474 0.3474
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0005 0 0.5
Echinococcus multilocularis musashi 0.0016 0.3639 0.3639
Trichomonas vaginalis antibiotic synthetase, putative 0.0005 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.3474 0.3474
Loa Loa (eye worm) hypothetical protein 0.0008 0.0916 0.2517
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0005 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0016 0.3474 0.3474
Schistosoma mansoni aldehyde dehydrogenase 0.0037 1 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0005 0 0.5
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0005 0 0.5
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.2231 0.613
Loa Loa (eye worm) hypothetical protein 0.0016 0.3546 0.9744
Mycobacterium ulcerans aldehyde dehydrogenase 0.0037 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0016 0.3474 0.3474
Loa Loa (eye worm) hypothetical protein 0.0016 0.3474 0.9547
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0008 0.1009 0.1009
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0008 0.1009 0.1009
Echinococcus granulosus lamin dm0 0.0016 0.3639 0.3639
Loa Loa (eye worm) hypothetical protein 0.0016 0.3639 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0012 0.2231 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0011 0.203 0.203
Brugia malayi cytoplasmic intermediate filament protein 0.0009 0.1279 0.3515
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0016 0.3474 0.3474
Brugia malayi AMP-binding enzyme family protein 0.0016 0.3474 0.9547
Loa Loa (eye worm) intermediate filament protein 0.0016 0.3639 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.0916 0.2517
Entamoeba histolytica acyl-CoA synthetase, putative 0.0016 0.3474 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0011 0.203 0.203
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0012 0.2231 0.2231
Brugia malayi AMP-binding enzyme family protein 0.0016 0.3474 0.9547
Echinococcus multilocularis lamin 0.0016 0.3639 0.3639
Entamoeba histolytica acyl-CoA synthetase, putative 0.0016 0.3474 1
Plasmodium falciparum acyl-CoA synthetase 0.0012 0.2231 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0016 0.3474 0.3474
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0009 0.1279 0.3515
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0037 1 1
Echinococcus granulosus lamin 0.0016 0.3639 0.3639
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0016 0.3474 1
Onchocerca volvulus 0.0016 0.3474 0.9547
Loa Loa (eye worm) hypothetical protein 0.0016 0.3474 0.9547
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0005 0 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0016 0.3639 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0012 0.2231 0.5
Echinococcus granulosus intermediate filament protein 0.0016 0.3639 0.3639

Activities

Activity type Activity value Assay description Source Reference
Displacement (binding) = 27 % Displacement of specific [3H]-CGS-21,680 binding in rat striatal membrane (Adenosine A2A receptor) at concentration of 10 mM. ChEMBL. 9767636
Displacement (binding) = 27 % Antagonistic activity assayed by displacement of specific [3H]-CGS-21,680 binding in rat striatal membrane (adenosine A2A receptor) at a conc of 10 mM. ChEMBL. 9767637
Displacement (binding) = 27 % Displacement of specific [3H]-CGS-21,680 binding in rat striatal membrane (Adenosine A2A receptor) at concentration of 10 mM. ChEMBL. 9767636
Displacement (binding) = 27 % Antagonistic activity assayed by displacement of specific [3H]-CGS-21,680 binding in rat striatal membrane (adenosine A2A receptor) at a conc of 10 mM. ChEMBL. 9767637
Ki (binding) = 0.23 mM Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells. ChEMBL. 9767636
Ki (binding) = 0.23 mM Tested for antagonist activity by displacement of specific [125I]-AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells. ChEMBL. 9767637
Ki (binding) = 0.23 mM Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells. ChEMBL. 9767636
Ki (binding) = 0.23 mM Tested for antagonist activity by displacement of specific [125I]-AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells. ChEMBL. 9767637
Ki (binding) = 4.3 mM Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane ChEMBL. 9767636
Ki (binding) = 4.3 mM Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane ChEMBL. 9767637
Ki (binding) = 4.3 mM Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane ChEMBL. 9767636
Ki (binding) = 4.3 mM Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane ChEMBL. 9767637
Ratio (binding) = 19 Relative binding affinity for adenosine receptors A1 and A3 as ratio of Ki ChEMBL. 9767637

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

2 literature references were collected for this gene.

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