Detailed information for compound 1408671

Basic information

Technical information
  • TDR Targets ID: 1408671
  • Name: 2-propan-2-ylquinoline-4-carboxylic acid
  • MW: 215.248 | Formula: C13H13NO2
  • H donors: 1 H acceptors: 3 LogP: 2.88 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1cc(nc2c1cccc2)C(C)C
  • InChi: 1S/C13H13NO2/c1-8(2)12-7-10(13(15)16)9-5-3-4-6-11(9)14-12/h3-8H,1-2H3,(H,15,16)
  • InChiKey: ZHQZYLFXDJYBGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-isopropylquinoline-4-carboxylic acid
  • 2-isopropyl-4-quinolinecarboxylic acid
  • 2-isopropylcinchoninic acid
  • SMR000364709
  • MLS000773800

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cathepsin L-like precursor 0.0076 0.526 0.526
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0058 0.3048 0.3048
Brugia malayi Papain family cysteine protease containing protein 0.0058 0.3048 0.3048
Giardia lamblia Hypothetical protein 0.0075 0.5112 0.5
Echinococcus granulosus cathepsin L 0.0058 0.3048 0.0543
Brugia malayi Cathepsin L-like precursor 0.0037 0.0402 0.0402
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2649 0.2649
Brugia malayi Cathepsin L-like cysteine proteinase 0.0076 0.526 0.526
Schistosoma mansoni hypothetical protein 0.0075 0.5112 0.5112
Trypanosoma cruzi cysteine protease, putative 0.0058 0.3048 0.2757
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2649 0.2649
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0037 0.0402 0.0402
Plasmodium vivax vivapain-3 0.0058 0.3048 0.2757
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0058 0.3048 0.3048
Mycobacterium ulcerans hypothetical protein 0.0075 0.5112 0.5
Echinococcus multilocularis Transglutaminase 0.0075 0.5112 0.335
Mycobacterium tuberculosis Conserved protein 0.0075 0.5112 0.5
Trypanosoma cruzi cysteine proteinase, putative 0.0058 0.3048 0.2757
Brugia malayi Thioredoxin family protein 0.0075 0.5112 0.5112
Giardia lamblia Transglutaminase/protease, putative 0.0075 0.5112 0.5
Mycobacterium tuberculosis Long conserved protein 0.0075 0.5112 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0402 0.0402
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2649 0.2649
Onchocerca volvulus 0.0076 0.526 0.0303
Echinococcus granulosus cathepsin l1 0.0076 0.526 0.3552
Echinococcus granulosus cathepsin L cysteine protease 0.0058 0.3048 0.0543
Mycobacterium leprae Conserved hypothetical protein 0.0075 0.5112 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.2008 0.2008
Mycobacterium ulcerans transglutaminase family protein 0.0075 0.5112 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0076 0.526 0.3182
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2649 0.2649
Plasmodium vivax vivapain-1 0.0058 0.3048 0.2757
Brugia malayi Papain family cysteine protease containing protein 0.0058 0.3048 0.3048
Echinococcus multilocularis cathepsin L 0.0058 0.3048 0.0543
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0058 0.3048 0.2757
Mycobacterium tuberculosis Hypothetical protein 0.0075 0.5112 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0058 0.3048 0.2757
Loa Loa (eye worm) hypothetical protein 0.0037 0.0402 0.0402
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0076 0.526 0.3182
Schistosoma mansoni cathepsin F (C01 family) 0.0076 0.526 0.526
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.2008 0.2008
Mycobacterium ulcerans putative transglutaminase-like protein 0.0075 0.5112 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0075 0.5112 0.5
Brugia malayi cathepsin L-like precursor 0.0076 0.526 0.526
Mycobacterium leprae Conserved hypothetical protein 0.0075 0.5112 0.5
Brugia malayi Cathepsin L-like precursor 0.0076 0.526 0.526
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.2008 0.2008
Mycobacterium ulcerans hypothetical protein 0.0075 0.5112 0.5
Echinococcus granulosus Transglutaminase 0.0075 0.5112 0.335
Schistosoma mansoni cathepsin s 0.0037 0.0402 0.0402
Echinococcus granulosus cysteine protease 0.0058 0.3048 0.0543
Trichomonas vaginalis peptide N-glycanase, putative 0.0075 0.5112 0.2969
Brugia malayi cathepsin F-like cysteine proteinase 0.0037 0.0402 0.0402
Loa Loa (eye worm) hypothetical protein 0.0076 0.526 0.526
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.2008 0.2008
Trypanosoma cruzi cysteine proteinase, putative 0.0058 0.3048 0.2757
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0037 0.0402 0.0402
Plasmodium vivax unspecified product 0.0058 0.3048 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0076 0.526 0.3182
Loa Loa (eye worm) hypothetical protein 0.0037 0.0402 0.0402
Loa Loa (eye worm) hypothetical protein 0.0076 0.526 0.526
Mycobacterium tuberculosis Conserved hypothetical protein 0.0075 0.5112 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.526 0.526
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2649 0.2649
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0058 0.3048 0.3048
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0076 0.526 0.5061

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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