Detailed information for compound 1321490

Basic information

Technical information
  • TDR Targets ID: 1321490
  • Name: (1S,4R,5R,6R)-6-(quinolin-8-ylcarbamoyl)-7-ox abicyclo[2.2.1]heptane-5-carboxylic acid
  • MW: 312.32 | Formula: C17H16N2O4
  • H donors: 2 H acceptors: 4 LogP: 1.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H]1[C@@H]2CC[C@H]([C@@H]1C(=O)O)O2)Nc1cccc2c1nccc2
  • InChi: 1S/C17H16N2O4/c20-16(13-11-6-7-12(23-11)14(13)17(21)22)19-10-5-1-3-9-4-2-8-18-15(9)10/h1-5,8,11-14H,6-7H2,(H,19,20)(H,21,22)/t11-,12+,13-,14-/m0/s1
  • InChiKey: RDUVQHCMRVEVJK-CRWXNKLISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (1S,4R,5R,6R)-6-(8-quinolylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-5-carboxylic acid
  • (1S,4R,5R,6R)-6-[oxo-(8-quinolylamino)methyl]-7-oxabicyclo[2.2.1]heptane-5-carboxylic acid
  • NCGC00013570
  • NSC-47106

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hypoxia inducible factor 1, alpha subunit (basic helix-loop-helix transcription factor) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Brugia malayi hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131074 All targets in OG5_131074
Loa Loa (eye worm) hypoxia-induced factor 1 Get druggable targets OG5_131074 All targets in OG5_131074
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
Chlamydia trachomatis biotin carboxylase 0.1128 0.2433 1
Mycobacterium ulcerans pyruvate carboxylase 0.1242 0.2839 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1242 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1242 0.2839 0.2839
Brugia malayi Carboxyl transferase domain containing protein 0.3147 0.9595 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0556 0.0405 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.3261 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.236 0.6803 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3261 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3261 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1242 0.2839 1
Toxoplasma gondii pyruvate carboxylase 0.1242 0.2839 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase 0.2019 0.5594 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1242 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3147 0.9595 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1242 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1242 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1242 0.2839 0.2839
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.236 0.6803 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3261 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1242 0.2839 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 0.3261 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1242 0.2839 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0556 0.0405 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1242 0.2839 0.2839
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1242 0.2839 0.2839
Leishmania major carboxylase, putative 0.1242 0.2839 0.2839
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1242 0.2839 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1242 0.2839 0.5074
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1242 0.2839 0.5074
Schistosoma mansoni pyruvate carboxylase 0.1242 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1242 0.2839 0.2839
Trypanosoma brucei unspecified product 0.0817 0.1329 0.1329
Trypanosoma brucei acetyl-CoA carboxylase 0.3261 1 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1242 0.2839 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ] ChEMBL. No reference

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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