Detailed information for compound 332130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.525 | Formula: C30H25F3N2O5
  • H donors: 1 H acceptors: 3 LogP: 7.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)cc(cn2)n1c(C)c(c2c1ccc(c2)OC(F)(F)F)Cc1cccc(c1)O[C@H](C(=O)O)C
  • InChi: 1S/C30H25F3N2O5/c1-17-25(12-19-5-4-6-23(11-19)39-18(2)29(36)37)26-15-24(40-30(31,32)33)8-10-28(26)35(17)21-13-20-14-22(38-3)7-9-27(20)34-16-21/h4-11,13-16,18H,12H2,1-3H3,(H,36,37)/t18-/m0/s1
  • InChiKey: VBLJJBHFZCXXCW-SFHVURJKSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL 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
Echinococcus granulosus ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.1099
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0081 0.0189
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0081 0.0189
Echinococcus granulosus cdgsh iron sulfur domain containing protein 0.0239 0.0608 0.3999
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0129 0.0309 0.0493
Loa Loa (eye worm) hypothetical protein 0.0067 0.0138 0.217
Plasmodium falciparum chorismate synthase 0.3678 1 1
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.051 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.007 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0081 0.0986
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0115 0.0271 0.3476
Schistosoma mansoni CDGSH-type Zn finger-containing protein-like protein 0.0253 0.0648 1
Onchocerca volvulus 0.0102 0.0233 1
Schistosoma mansoni 3-dehydroquinate synthase 0.0129 0.0309 0.4134
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0081 0.0189
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0596 0.1583 0.1523
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0081 0.0203
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0081 0.127
Schistosoma mansoni hypothetical protein 0.0253 0.0648 1
Chlamydia trachomatis dehyroquinate synthase 0.0129 0.0309 0.024
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.1814 0.4908 1
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0317 0.082 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.1099
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0081 0.0081
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0129 0.0309 0.024
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.1814 0.4908 1
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0129 0.0309 0.0493
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.051 0.0443
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0332 0.0863 0.0799
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.1099
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.051 0.0443
Echinococcus granulosus geminin 0.017 0.042 0.2604
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0535 0.1416 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0322 0.5048
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.1099
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0102 0.0233 0.3657
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0332 0.0863 0.0799
Trypanosoma cruzi UDP-galactopyranose mutase 0.0042 0.007 0.5
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0332 0.0863 0.0799
Brugia malayi amine oxidase, flavin-containing family protein 0.0042 0.007 0.0853
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.1099
Plasmodium vivax chorismate synthase 0.3678 1 1
Loa Loa (eye worm) hypothetical protein 0.025 0.0637 1
Brugia malayi Uncharacterized hematopoietic stem/progenitor cells protein MDS029 0.0102 0.0233 0.284
Schistosoma mansoni hypothetical protein 0.017 0.042 0.6067
Loa Loa (eye worm) hypothetical protein 0.0042 0.007 0.1099
Echinococcus multilocularis geminin 0.017 0.042 0.6511
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0554 0.1468 0.289
Schistosoma mansoni hypothetical protein 0.017 0.042 0.6067
Leishmania major UDP-galactopyranose mutase 0.0042 0.007 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0332 0.0863 0.1639
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0081 0.0203
Brugia malayi SWIRM domain containing protein 0.0042 0.007 0.0853
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.0203 0.051 0.5
Toxoplasma gondii chorismate synthase, putative 0.3678 1 1
Brugia malayi hypothetical protein 0.0042 0.007 0.0853
Mycobacterium ulcerans chorismate synthase 0.3678 1 1
Echinococcus multilocularis cdgsh iron sulfur domain containing protein 0.0239 0.0608 1
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0129 0.0309 0.0493
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0596 0.1583 0.1523

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 49 nM Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation ChEMBL. 15863293
EC50 (functional) = 49 nM Maximal intrinsic response against peroxisome proliferator activated receptor gamma transactivation ChEMBL. 15863293
IC50 (binding) = 29 nM Inhibition of human peroxisome proliferator activated receptor gamma binding ChEMBL. 15863293
IC50 (binding) = 29 nM Inhibition of human peroxisome proliferator activated receptor gamma binding ChEMBL. 15863293
Max. activation (functional) = 32 % Percent intrinsic maximal response against peroxisome proliferator activated receptor gamma transactivation ChEMBL. 15863293
Max. activation (functional) = 32 % Percent intrinsic maximal response against peroxisome proliferator activated receptor gamma transactivation ChEMBL. 15863293

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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