Detailed information for compound 1890497

Basic information

Technical information
  • TDR Targets ID: 1890497
  • Name: 2-[(E)-[[4-(quinolin-8-yloxymethyl)benzoyl]hy drazinylidene]methyl]benzoic acid
  • MW: 425.436 | Formula: C25H19N3O4
  • H donors: 2 H acceptors: 4 LogP: 4.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)COc1cccc2c1nccc2)N/N=C/c1ccccc1C(=O)O
  • InChi: 1S/C25H19N3O4/c29-24(28-27-15-20-5-1-2-8-21(20)25(30)31)19-12-10-17(11-13-19)16-32-22-9-3-6-18-7-4-14-26-23(18)22/h1-15H,16H2,(H,28,29)(H,30,31)/b27-15+
  • InChiKey: SVRZMMNVGRMLOP-JFLMPSFJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[4-(quinolin-8-yloxymethyl)benzoyl]hydrazinylidene]methyl]benzoic acid
  • 2-[[[4-(8-quinolyloxymethyl)benzoyl]hydrazono]methyl]benzoic acid
  • 2-[(E)-[[4-(8-quinolyloxymethyl)benzoyl]hydrazono]methyl]benzoic acid
  • 2-[[[oxo-[4-(8-quinolyloxymethyl)phenyl]methyl]hydrazono]methyl]benzoic acid
  • 2-[(E)-[[oxo-[4-(8-quinolyloxymethyl)phenyl]methyl]hydrazono]methyl]benzoic acid
  • 2-[[[4-(quinolin-8-yloxymethyl)phenyl]carbonylhydrazinylidene]methyl]benzoic acid
  • 2-[(E)-[[4-(quinolin-8-yloxymethyl)phenyl]carbonylhydrazinylidene]methyl]benzoic acid
  • T0520-2496
  • MLS000774697
  • SMR000372459

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Plasmodium falciparum M17 leucyl aminopeptidase Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium yoelii putative leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Babesia bovis leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania donovani cytosolic leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium leprae Probable cytosol aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium berghei M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma congolense metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania mexicana cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Cryptosporidium hominis leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Theileria parva leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei gambiense cytosolic leucyl aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania infantum cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium falciparum M17 leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Chlamydia trachomatis cytosol aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium ulcerans leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania braziliensis cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium vivax M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Neospora caninum Probable cytosol aminopeptidase, related Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium knowlesi M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium parvum putative leucine aminopeptidase; of possible plant or bacterial origin Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium tuberculosis Probable aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Toxoplasma gondii leucyl aminopeptidase LAP Get druggable targets OG5_127293 All targets in OG5_127293
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
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0512 0.2839 0.2839
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0974 0.6803 0.5
Chlamydia trachomatis biotin carboxylase 0.0465 0.2433 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0512 0.2839 0.5074
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0512 0.2839 0.2839
Schistosoma mansoni pyruvate carboxylase 0.0512 0.2839 0.2839
Trypanosoma brucei acetyl-CoA carboxylase 0.1345 1 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.5597 0.5597
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1345 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0512 0.2839 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.5597 0.5597
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1345 1 1
Toxoplasma gondii pyruvate carboxylase 0.0512 0.2839 0.2839
Leishmania major carboxylase, putative 0.0512 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.1298 0.9595 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.1345 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0512 0.2839 0.2839
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0229 0.0405 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0512 0.2839 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0512 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0512 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0512 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0512 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.0833 0.5594 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0512 0.2839 0.2839
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0512 0.2839 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0974 0.6803 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.1345 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1345 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0229 0.0405 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0512 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0512 0.2839 0.2839
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0512 0.2839 1
Trypanosoma brucei unspecified product 0.0337 0.1329 0.1329
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.5597 0.5597
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0512 0.2839 0.5074
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0512 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1298 0.9595 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18.37 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5858 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
Potency (binding) = 10 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] 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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