Detailed information for compound 505666

Basic information

Technical information
  • TDR Targets ID: 505666
  • Name: 3-[3-[3-[6-(2-methylsulfonylpropan-2-yl)quino lin-8-yl]phenyl]phenyl]propanoic acid
  • MW: 473.583 | Formula: C28H27NO4S
  • H donors: 1 H acceptors: 5 LogP: 4.96 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1cccc(c1)c1cccc(c1)c1cc(cc2c1nccc2)C(S(=O)(=O)C)(C)C
  • InChi: 1S/C28H27NO4S/c1-28(2,34(3,32)33)24-17-23-11-6-14-29-27(23)25(18-24)22-10-5-9-21(16-22)20-8-4-7-19(15-20)12-13-26(30)31/h4-11,14-18H,12-13H2,1-3H3,(H,30,31)
  • InChiKey: CTVCUCKNSAOAOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-[3-[6-(1-methyl-1-methylsulfonyl-ethyl)-8-quinolyl]phenyl]phenyl]propanoic acid
  • 3-[3-[3-[6-(1-methyl-1-methylsulfonylethyl)-8-quinolyl]phenyl]phenyl]propanoic acid
  • 3-[3-[3-[6-(1-mesyl-1-methyl-ethyl)-8-quinolyl]phenyl]phenyl]propionic acid

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
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0025 0.0019 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2096 0.2081
Loa Loa (eye worm) TAR-binding protein 0.0124 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0025 0.0019 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0025 0.0019 0.0019
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0025 0.0019 1
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0124 1 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0025 0.0019 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0025 0.0019 1
Brugia malayi Cytochrome P450 family protein 0.0027 0.0298 0.0298
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2096 0.2081
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2096 0.2081
Leishmania major eukaryotic initiation factor 4a, putative 0.0025 0.0019 1
Echinococcus multilocularis tar DNA binding protein 0.0124 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0025 0.0019 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2096 0.2096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2096 0.2081
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2096 0.2096
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0025 0.0019 1
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0025 0.0019 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0025 0.0019 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2096 0.2081
Plasmodium vivax RNA helicase-1, putative 0.0025 0.0019 1
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0298 0.0298
Brugia malayi TAR-binding protein 0.0124 1 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0025 0.0019 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0019 0.0019
Loa Loa (eye worm) RNA binding protein 0.0124 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2096 0.2081
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 1 1
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Schistosoma mansoni tar DNA-binding protein 0.0124 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0025 0.0019 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0025 0.0019 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2096 0.2081
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0025 0.0019 0.5
Echinococcus granulosus tar DNA binding protein 0.0124 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0025 0.0019 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0046 uM Inhibition of PDE4 (unknown origin) expressed in SF9 cells ChEMBL. 18207397
IC50 (functional) = 0.92 uM Inhibition of LPS-stimulated TNFalpha release in human whole blood ChEMBL. 18207397
IC50 (functional) = 0.92 uM Inhibition of LPS-stimulated TNFalpha release in human whole blood ChEMBL. 18207397
IC50 (ADMET) = 7.2 uM Inhibition of CYP2C9 (unknown origin) ChEMBL. 18207397
IC50 (ADMET) = 7.2 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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