Detailed information for compound 505649

Basic information

Technical information
  • TDR Targets ID: 505649
  • Name: 6-(2-methylsulfonylpropan-2-yl)-8-(3-pyridin- 3-ylphenyl)quinoline
  • MW: 402.509 | Formula: C24H22N2O2S
  • H donors: 0 H acceptors: 4 LogP: 4.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)C(c1cc2cccnc2c(c1)c1cccc(c1)c1cccnc1)(C)C
  • InChi: 1S/C24H22N2O2S/c1-24(2,29(3,27)28)21-14-19-9-6-12-26-23(19)22(15-21)18-8-4-7-17(13-18)20-10-5-11-25-16-20/h4-16H,1-3H3
  • InChiKey: FLOHHFDEWSPOAZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(1-methyl-1-methylsulfonyl-ethyl)-8-[3-(3-pyridyl)phenyl]quinoline
  • 6-(1-methyl-1-methylsulfonylethyl)-8-[3-(3-pyridyl)phenyl]quinoline
  • 6-(1-mesyl-1-methyl-ethyl)-8-[3-(3-pyridyl)phenyl]quinoline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.1886 0.4379
Brugia malayi Immunoglobulin I-set domain containing protein 0.0092 0.7075 0.7075
Echinococcus multilocularis nephrin 0.0072 0.4307 0.4307
Echinococcus multilocularis Immunoglobulin 0.0072 0.4307 0.4307
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.1886 0.1886
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0682 0.0682
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3105 0.3105
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0682 0.0682
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3105 0.3105
Brugia malayi RNA binding protein 0.0064 0.3105 0.3105
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3105 0.721
Onchocerca volvulus 0.0041 0 0.5
Toxoplasma gondii rhoptry neck protein RON1 0.0041 0 0.5
Onchocerca volvulus 0.0041 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0682 0.0682
Loa Loa (eye worm) RNA binding protein 0.0064 0.3105 0.3105
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3105 0.3105
Loa Loa (eye worm) hypothetical protein 0.0045 0.063 0.063
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0682 0.1584
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0682 0.0682
Echinococcus granulosus irregular chiasm roughest protein 0.0072 0.4307 0.4307
Echinococcus granulosus nephrin 0.0072 0.4307 0.4307
Schistosoma mansoni hypothetical protein 0.0055 0.1886 0.4379
Brugia malayi GCC2 and GCC3 family protein 0.0054 0.1845 0.1845
Loa Loa (eye worm) hypothetical protein 0.0114 1 1
Plasmodium vivax apical sushi protein, putative 0.0041 0 0.5
Onchocerca volvulus 0.0041 0 0.5
Toxoplasma gondii rhoptry neck protein RON9 0.0041 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 0.3105 0.3105
Loa Loa (eye worm) hypothetical protein 0.0054 0.1845 0.1845
Onchocerca volvulus 0.0041 0 0.5
Echinococcus granulosus Immunoglobulin 0.0072 0.4307 0.4307
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0114 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3105 0.721
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3105 0.3105
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0682 0.1584
Onchocerca volvulus 0.0041 0 0.5
Brugia malayi TAR-binding protein 0.0064 0.3105 0.3105
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0092 0.7075 0.7075
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0682 0.0682
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3105 0.721
Schistosoma mansoni hypothetical protein 0.0072 0.4307 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3105 0.721
Echinococcus multilocularis irregular chiasm roughest protein immunoglobulin set domain containing protein 0.0072 0.4307 0.4307
Onchocerca volvulus 0.0041 0 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0114 1 1
Brugia malayi hypothetical protein 0.0092 0.7075 0.7075
Onchocerca volvulus 0.0041 0 0.5
Schistosoma mansoni hypothetical protein 0.0072 0.4307 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0092 0.7075 0.7075
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0682 0.1584
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.1886 0.1886
Onchocerca volvulus 0.0041 0 0.5
Onchocerca volvulus 0.0041 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0682 0.0682
Brugia malayi Immunoglobulin I-set domain containing protein 0.0092 0.7075 0.7075
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3105 0.721
Echinococcus multilocularis conserved hypothetical protein 0.0072 0.4307 0.4307
Onchocerca volvulus 0.0041 0 0.5
Echinococcus granulosus nephrin 0.0072 0.4307 0.4307
Plasmodium falciparum apical sushi protein 0.0041 0 0.5
Loa Loa (eye worm) MBCTL1 0.0055 0.1886 0.1886

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0042 uM Inhibition of PDE4 (unknown origin) expressed in SF9 cells ChEMBL. 18207397
IC50 (functional) = 0.32 uM Inhibition of LPS-stimulated TNFalpha release in human whole blood ChEMBL. 18207397
IC50 (functional) = 0.32 uM Inhibition of LPS-stimulated TNFalpha release in human whole blood ChEMBL. 18207397
IC50 (ADMET) = 0.63 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 18207397
IC50 (ADMET) = 0.63 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 18207397

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18207397

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

1 literature reference was collected for this gene.

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