Detailed information for compound 1550224

Basic information

Technical information
  • TDR Targets ID: 1550224
  • Name: 1-methyl-N-(3-methylbutyl)-4-oxo-6-pyrrolidin -1-ylsulfonylquinoline-3-carboxamide
  • MW: 405.511 | Formula: C20H27N3O4S
  • H donors: 1 H acceptors: 4 LogP: 3.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNC(=O)c1cn(C)c2c(c1=O)cc(cc2)S(=O)(=O)N1CCCC1)C
  • InChi: 1S/C20H27N3O4S/c1-14(2)8-9-21-20(25)17-13-22(3)18-7-6-15(12-16(18)19(17)24)28(26,27)23-10-4-5-11-23/h6-7,12-14H,4-5,8-11H2,1-3H3,(H,21,25)
  • InChiKey: VXTHKDOUSKKYGL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-isopentyl-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide
  • N-isopentyl-1-methyl-4-oxo-6-1-pyrrolidinylsulfonyl-3-quinolinecarboxamide
  • N-isoamyl-4-keto-1-methyl-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide
  • 1-methyl-N-(3-methylbutyl)-4-oxo-6-pyrrolidin-1-ylsulfonyl-quinoline-3-carboxamide
  • C519-0267
  • NCGC00109018-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus insulin receptor 0.0276 0.2678 1
Schistosoma mansoni tyrosine kinase 0.0126 0.1008 0.373
Echinococcus granulosus epidermal growth factor receptor 0.0126 0.1008 0.3764
Echinococcus multilocularis epidermal growth factor receptor 0.0126 0.1008 0.373
Schistosoma mansoni tyrosine kinase 0.0276 0.2678 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0215 0.2001 1
Schistosoma mansoni tyrosine kinase 0.0126 0.1008 0.373
Brugia malayi Pre-SET motif family protein 0.0251 0.2405 0.8974
Echinococcus multilocularis epidermal growth factor receptor 0.0126 0.1008 0.373
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0126 0.1008 0.3764
Echinococcus multilocularis insulin receptor 0.0276 0.2678 1
Toxoplasma gondii dihydropteroate synthase 0.0215 0.2001 1
Echinococcus granulosus geminin 0.0205 0.1887 0.7044
Loa Loa (eye worm) TK/EGFR protein kinase 0.0126 0.1008 0.373
Schistosoma mansoni tyrosine kinase 0.0126 0.1008 0.373
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0015 0.0055
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.0935 1 0.5
Echinococcus multilocularis geminin 0.0205 0.1887 0.7027
Brugia malayi Furin-like cysteine rich region family protein 0.0126 0.1008 0.373
Schistosoma mansoni hypothetical protein 0.0205 0.1887 0.7027
Onchocerca volvulus 0.0286 0.2791 1
Echinococcus multilocularis 0.0036 0.0015 0.0000076739
Loa Loa (eye worm) hypothetical protein 0.015 0.1285 0.4768
Schistosoma mansoni tyrosine kinase 0.0123 0.0983 0.3637
Schistosoma mansoni tyrosine kinase 0.0123 0.0983 0.3637
Schistosoma mansoni tyrosine kinase 0.0276 0.2678 1
Schistosoma mansoni tyrosine kinase 0.0123 0.0983 0.3637
Schistosoma mansoni hypothetical protein 0.0205 0.1887 0.7027
Brugia malayi Protein kinase domain containing protein 0.0153 0.1309 0.486
Brugia malayi Protein kinase domain containing protein 0.0276 0.2678 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2405 0.8974
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0276 0.2678 1
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0215 0.2001 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0126 0.1008 0.3764
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0215 0.2001 0.5
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2791 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0276 0.2678 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0276 0.2678 1
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.072 0.7614 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0046 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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