Detailed information for compound 1832605

Basic information

Technical information
  • TDR Targets ID: 1832605
  • Name: methyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-3 -ylmethyl]amino]benzoate
  • MW: 385.415 | Formula: C23H19N3O3
  • H donors: 2 H acceptors: 4 LogP: 3.79 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)NC(c1ccc2c(c1O)nccc2)c1cccnc1
  • InChi: 1S/C23H19N3O3/c1-29-23(28)16-5-2-8-18(13-16)26-20(17-7-3-11-24-14-17)19-10-9-15-6-4-12-25-21(15)22(19)27/h2-14,20,26-27H,1H3
  • InChiKey: ZCDVXXQDNJBRLV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 3-[[(8-hydroxy-7-quinolyl)-(3-pyridyl)methyl]amino]benzoate
  • 3-[[(8-hydroxy-7-quinolyl)-(3-pyridyl)methyl]amino]benzoic acid methyl ester
  • methyl 3-[[(8-hydroxyquinolin-7-yl)-pyridin-3-yl-methyl]amino]benzoate
  • ST5327350

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Clostridium botulinum Botulinum neurotoxin type A 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi isocitrate dehydrogenase 0.0145 0.3758 0.5228
Loa Loa (eye worm) hypothetical protein 0.0035 0.0194 0.0269
Mycobacterium leprae Probable lipase LipE 0.0035 0.0194 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0145 0.3758 0.8554
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0194 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0194 0.0269
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.4393 0.6004
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.4393 0.6004
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.025 0.7187 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0194 0.0269
Mycobacterium ulcerans hypothetical protein 0.0035 0.0194 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0194 0.0269
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0194 0.0269
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.025 0.7187 1
Onchocerca volvulus 0.023 0.6514 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.05 0.1138
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0194 0.0441
Toxoplasma gondii ABC1 family protein 0.0035 0.0194 0.0515
Onchocerca volvulus Glucosylceramidase homolog 0.0164 0.4393 0.6743
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0145 0.3758 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0145 0.3758 0.8554
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0194 0.0515
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.6299 1
Toxoplasma gondii isocitrate dehydrogenase 0.0145 0.3758 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0145 0.3758 0.8554
Mycobacterium ulcerans lipase LipD 0.0035 0.0194 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0194 0.0441
Onchocerca volvulus 0.0035 0.0194 0.0297
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0194 0.0441
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.05 0.0696
Brugia malayi Pre-SET motif family protein 0.0202 0.561 0.7805
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.4393 0.6004
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0145 0.3758 0.5838
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.05 0.1138
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0194 0.0269
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.05 0.1138
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0194 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0145 0.3758 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.7187 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0194 0.0269
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0194 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0145 0.3758 0.8554
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.468 0.6415
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0145 0.3758 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.05 0.1138
Brugia malayi beta-lactamase family protein 0.0035 0.0194 0.0269
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0145 0.3758 0.8554
Loa Loa (eye worm) hypothetical protein 0.0035 0.0194 0.0269
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.05 0.1138
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.7187 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.7187 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.7187 1
Mycobacterium ulcerans beta-lactamase 0.0035 0.0194 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0145 0.3758 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0145 0.3758 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.4393 0.6004
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.468 0.6415
Trichomonas vaginalis set domain proteins, putative 0.023 0.6514 0.9038
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0145 0.3758 1
Brugia malayi Isocitrate dehydrogenase 0.0145 0.3758 0.5228
Onchocerca volvulus 0.0035 0.0194 0.0297
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.561 0.7805
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0145 0.3758 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.4393 0.6004
Loa Loa (eye worm) isocitrate dehydrogenase 0.0145 0.3758 0.5228
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.4393 0.6004
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0145 0.3758 0.8554
Schistosoma mansoni hypothetical protein 0.0164 0.4393 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.05 0.1138
Loa Loa (eye worm) hypothetical protein 0.0035 0.0194 0.0269
Loa Loa (eye worm) hypothetical protein 0.0035 0.0194 0.0269
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.05 0.1138
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.4393 0.6004
Schistosoma mansoni hypothetical protein 0.0164 0.4393 1
Onchocerca volvulus 0.0035 0.0194 0.0297
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0145 0.3758 0.8554
Echinococcus multilocularis geminin 0.0164 0.4393 1
Brugia malayi beta-lactamase 0.0035 0.0194 0.0269
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0194 0.0441
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.7187 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0145 0.3758 1
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.7187 1
Echinococcus granulosus geminin 0.0164 0.4393 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.05 0.0696

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.2 uM Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay ChEMBL. 24387280

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.