Detailed information for compound 1586683

Basic information

Technical information
  • TDR Targets ID: 1586683
  • Name: 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonyl -7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin e-11-carboxylic acid
  • MW: 473.585 | Formula: C24H31N3O5S
  • H donors: 2 H acceptors: 6 LogP: 3.3 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNC(=O)C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)c(C(=O)O)c1c(n2)CCCCC1
  • InChi: 1S/C24H31N3O5S/c1-2-12-25-23(28)16-10-13-27(14-11-16)33(31,32)17-8-9-21-19(15-17)22(24(29)30)18-6-4-3-5-7-20(18)26-21/h8-9,15-16H,2-7,10-14H2,1H3,(H,25,28)(H,29,30)
  • InChiKey: LLIAKBLSCPOXML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[4-(propylcarbamoyl)-1-piperidyl]sulfonyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
  • 2-[[4-(oxo-propylaminomethyl)-1-piperidinyl]sulfonyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylic acid
  • SMR000097583
  • MLS000878638
  • MLS000120741

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0983 1 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0602 0.5899 0.5
Echinococcus granulosus geminin 0.0205 0.161 1
Schistosoma mansoni hypothetical protein 0.0205 0.161 1
Schistosoma mansoni hypothetical protein 0.0205 0.161 1
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0983 1 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0983 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0983 1 0.5
Echinococcus multilocularis geminin 0.0205 0.161 1
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0983 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0983 1 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0983 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 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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