Detailed information for compound 875838

Basic information

Technical information
  • TDR Targets ID: 875838
  • Name: methyl 2-methyl-4-oxo-3-(pyrrolidin-1-ylmethy l)-1H-quinoline-6-carboxylate
  • MW: 300.352 | Formula: C17H20N2O3
  • H donors: 1 H acceptors: 3 LogP: 2.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc2c(c1)c(O)c(c(n2)C)CN1CCCC1
  • InChi: 1S/C17H20N2O3/c1-11-14(10-19-7-3-4-8-19)16(20)13-9-12(17(21)22-2)5-6-15(13)18-11/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,18,20)
  • InChiKey: MSHMGIVYOUMUBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-4-oxo-3-(1-pyrrolidinylmethyl)-1H-quinoline-6-carboxylic acid methyl ester
  • 4-keto-2-methyl-3-(pyrrolidin-1-ylmethyl)-1H-quinoline-6-carboxylic acid methyl ester
  • Oprea1_253649
  • BAS 05163957
  • 4-Hydroxy-2-methyl-3-pyrrolidin-1-ylmethyl-quinoline-6-carboxylic acid methyl ester
  • MLS000076313
  • SMR000013180
  • ST5020974

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0065 0 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0095 0.0077 0.0077
Brugia malayi Peptidase family M13 containing protein 0.0095 0.0077 0.0077
Toxoplasma gondii peptidase family M13 protein 0.0095 0.0077 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0065 0 0.5
Trypanosoma brucei aminopeptidase, putative 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0072 0.0017 0.0017
Echinococcus multilocularis endothelin converting enzyme 1 0.0095 0.0077 0.0255
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0065 0 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0095 0.0077 0.0255
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0065 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0065 0 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0065 0 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0065 0 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0095 0.0077 0.0077
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.3916 1 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.1227 0.3016 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0095 0.0077 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0065 0 0.5
Brugia malayi hypothetical protein 0.0564 0.1295 0.1295
Loa Loa (eye worm) peptidase family M13 containing protein 0.007 0.0013 0.0013
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0065 0 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.1227 0.3016 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0017 0.0017
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0065 0 0.5
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0065 0 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0065 0 0.5
Mycobacterium leprae probable zinc metalloprotease 0.0095 0.0077 0.5
Entamoeba histolytica aminopeptidase, putative 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0072 0.0017 0.0017
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0065 0 0.5
Brugia malayi Cell death protein 3 precursor 0.0071 0.0015 0.0015
Echinococcus granulosus caspase 2 0.0071 0.0015 0.0051
Echinococcus granulosus leukotriene A 4 hydrolase 0.1227 0.3016 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0095 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.007 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0072 0.0017 0.0017
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0065 0 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0071 0.0015 0.0051
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0017 0.0017
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0065 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0065 0 0.5
Loa Loa (eye worm) leukotriene A4 hydrolase 0.1227 0.3016 0.3016
Mycobacterium ulcerans zinc metalloprotease 0.0095 0.0077 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0065 0 0.5
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0065 0 0.5
Echinococcus multilocularis caspase 2 0.0071 0.0015 0.0051
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0.0015 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.007 0.0013 0.0013
Echinococcus granulosus endothelin converting enzyme 1 0.0095 0.0077 0.0255
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0095 0.0077 0.0077
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0065 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 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 (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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