Detailed information for compound 1428151

Basic information

Technical information
  • TDR Targets ID: 1428151
  • Name: N-cycloheptyl-1-methyl-4-oxo-6-pyrrolidin-1-y lsulfonylquinoline-3-carboxamide
  • MW: 431.548 | Formula: C22H29N3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cn(C)c2c(c1=O)cc(cc2)S(=O)(=O)N1CCCC1)NC1CCCCCC1
  • InChi: 1S/C22H29N3O4S/c1-24-15-19(22(27)23-16-8-4-2-3-5-9-16)21(26)18-14-17(10-11-20(18)24)30(28,29)25-12-6-7-13-25/h10-11,14-16H,2-9,12-13H2,1H3,(H,23,27)
  • InChiKey: NJAWNZOEVGQNDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-cycloheptyl-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide
  • N-cycloheptyl-1-methyl-4-oxo-6-1-pyrrolidinylsulfonyl-3-quinolinecarboxamide
  • N-cycloheptyl-4-keto-1-methyl-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide
  • SMR000027457
  • MLS000092380
  • N-cycloheptyl-1-methyl-4-oxo-6-(pyrrolidin-1-ylsulfonyl)-1,4-dihydroquinoline-3-carboxamide
  • EU-0093412

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0687 1 0.5
Leishmania major hypothetical protein, conserved 0.027 0.3498 0.3199
Onchocerca volvulus Putative thymidylate kinase 0.0687 1 0.5
Schistosoma mansoni hypothetical protein 0.0687 1 1
Giardia lamblia CDC8 0.0687 1 0.5
Trypanosoma brucei thymidylate kinase, putative 0.0687 1 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0687 1 0.5
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0687 1 1
Treponema pallidum thymidylate kinase (tmk) 0.0687 1 0.5
Leishmania major thymidylate kinase-like protein 0.0687 1 1
Loa Loa (eye worm) thymidylate kinase 0.0687 1 1
Mycobacterium ulcerans thymidylate kinase 0.0687 1 1
Chlamydia trachomatis thymidylate kinase 0.0687 1 0.5
Toxoplasma gondii thymidylate kinase 0.0687 1 1
Trypanosoma cruzi thymidylate kinase, putative 0.0687 1 1
Echinococcus multilocularis thymidylate kinase 0.0687 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0687 1 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.044 0.044
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.044 0.044
Trichomonas vaginalis thymidylate kinase, putative 0.0687 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.044 0.044
Echinococcus granulosus thymidylate kinase 0.0687 1 1
Schistosoma mansoni thymidylate kinase 0.0687 1 1
Trypanosoma brucei thymidylate kinase, putative 0.0687 1 0.5
Schistosoma mansoni thymidylate kinase 0.0687 1 1
Plasmodium vivax thymidylate kinase, putative 0.0687 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.044 0.044
Trichomonas vaginalis thymidylate kinase, putative 0.0687 1 0.5
Trypanosoma cruzi thymidylate kinase, putative 0.0687 1 1
Plasmodium falciparum thymidylate kinase 0.0687 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 um PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) = 1.9953 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) 13.1154 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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