Detailed information for compound 518250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 516.972 | Formula: C29H25ClN2O5
  • H donors: 1 H acceptors: 4 LogP: 5.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C1C(Cc2cccc(c2)OCCc2nc(oc2C)c2ccccc2)C(=O)N1c1ccc(cc1)Cl
  • InChi: 1S/C29H25ClN2O5/c1-18-25(31-27(37-18)20-7-3-2-4-8-20)14-15-36-23-9-5-6-19(16-23)17-24-26(29(34)35)32(28(24)33)22-12-10-21(30)11-13-22/h2-13,16,24,26H,14-15,17H2,1H3,(H,34,35)
  • InChiKey: SDFVRVMCCOASEM-UHFFFAOYSA-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
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
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 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0098 0.1724 0.1724
Echinococcus granulosus CREB binding protein 0.0098 0.1724 0.4242
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0029 0.0005 0.0013
Onchocerca volvulus 0.0029 0.0005 1
Brugia malayi Choline O-acetyltransferase 0.0029 0.0005 0.0013
Schistosoma mansoni choline o-acyltransferase 0.0029 0.0005 0.0005
Schistosoma mansoni choline o-acyltransferase 0.0029 0.0005 0.0005
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0192 0.4064 0.5
Leishmania major N-myristoyl transferase, putative 0.0192 0.4064 1
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0029 0.0005 0.0013
Onchocerca volvulus 0.0029 0.0005 1
Schistosoma mansoni CREB-binding protein 2 0.0098 0.1724 0.1724
Trypanosoma cruzi N-myristoyl transferase, putative 0.0192 0.4064 1
Echinococcus multilocularis CREB binding protein 0.0067 0.0958 0.2357
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0192 0.4064 0.5
Trichomonas vaginalis N-myristoyl transferase, putative 0.0192 0.4064 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0192 0.4064 1
Echinococcus granulosus CREB binding protein 0.006 0.0789 0.1942
Loa Loa (eye worm) choline O-acetyltransferase 0.0029 0.0005 0.0013
Loa Loa (eye worm) hypothetical protein 0.0046 0.043 0.1059
Schistosoma mansoni N-myristoyltransferase 0.0192 0.4064 0.4064
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0192 0.4064 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0158 0.3212 0.7902
Loa Loa (eye worm) hypothetical protein 0.0029 0.0005 0.0013
Trypanosoma cruzi N-myristoyl transferase, putative 0.0192 0.4064 1
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0029 0.0005 0.0013
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0158 0.3212 0.7899
Onchocerca volvulus 0.0029 0.0005 1
Giardia lamblia CDC72 0.0192 0.4064 0.5
Onchocerca volvulus 0.0029 0.0005 1
Brugia malayi TAZ zinc finger family protein 0.0098 0.1724 0.4242
Trypanosoma brucei N-myristoyltransferase 0.0192 0.4064 1
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0158 0.3212 0.7902
Loa Loa (eye worm) hypothetical protein 0.0158 0.3212 0.7902
Trypanosoma brucei N-myristoyl transferase, putative 0.0192 0.4064 1
Echinococcus granulosus choline O acetyltransferase 0.0029 0.0005 0.0013
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0029 0.0005 0.0013
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0029 0.0005 0.0013
Loa Loa (eye worm) N-myristoyltransferase 2 0.0192 0.4064 1
Echinococcus multilocularis choline O acetyltransferase 0.0029 0.0005 0.0013
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0029 0.0005 0.0013
Loa Loa (eye worm) CBP-B 0.0068 0.0979 0.2409
Brugia malayi N-myristoyltransferase 2 0.0192 0.4064 1
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0158 0.3212 0.7899
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0158 0.3212 0.7899
Brugia malayi Choline O-acetyltransferase 0.0029 0.0005 0.0013
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0158 0.3212 0.7902
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0192 0.4064 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.13 uM Agonist activity at PPARgamma (unknown origin) in HEK293 cells by GAL4 transactivation assay ChEMBL. 18291645
EC50 (functional) = 0.13 uM Agonist activity at PPARgamma (unknown origin) in HEK293 cells by GAL4 transactivation assay ChEMBL. 18291645
EC50 (functional) = 0.23 uM Agonist activity at PPARalpha (unknown origin) in HEK293 cells by GAL4 transactivation assay ChEMBL. 18291645
EC50 (functional) = 0.23 uM Agonist activity at PPARalpha (unknown origin) in HEK293 cells by GAL4 transactivation assay ChEMBL. 18291645
IC50 (ADMET) Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxyresorufin substrate ChEMBL. 18291645
IC50 (ADMET) Inhibition of CYP2C19 (unknown origin) ChEMBL. 18291645
IC50 (ADMET) Inhibition of CYP2C9 (unknown origin) ChEMBL. 18291645
IC50 (ADMET) Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate ChEMBL. 18291645
IC50 (ADMET) 0 Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxy-4-trifluoromethyl coumarin substrate ChEMBL. 18291645
IC50 (ADMET) 0 Inhibition of CYP3A4 (unknown origin) in presence of 7-benzyloxyresorufin substrate ChEMBL. 18291645
IC50 (binding) 0 Inhibition of human ERG by FLIPR assay ChEMBL. 18291645
IC50 (ADMET) 0 Inhibition of CYP2C19 (unknown origin) ChEMBL. 18291645
IC50 (ADMET) 0 Inhibition of CYP2C9 (unknown origin) ChEMBL. 18291645
IC50 (binding) = 0.36 uM Inhibition of PPARgamma (unknown origin) ChEMBL. 18291645
IC50 (binding) = 0.36 uM Inhibition of PPARgamma (unknown origin) ChEMBL. 18291645
IC50 (binding) = 1.4 uM Inhibition of PPARalpha (unknown origin) ChEMBL. 18291645
IC50 (binding) = 1.4 uM Inhibition of PPARalpha (unknown origin) ChEMBL. 18291645
Intrinsic activity (functional) > 90 % Agonist activity at PPARalpha (unknown origin) in HEK293 cells at 1 uM by GAL4 transactivation assay relative to GW2331 ChEMBL. 18291645
Intrinsic activity (functional) > 90 % Agonist activity at PPARgamma (unknown origin) in HEK293 cells at 1 uM by GAL4 transactivation assay relative to rosiglitazone ChEMBL. 18291645
Intrinsic activity (functional) > 90 % Agonist activity at PPARalpha (unknown origin) in HEK293 cells at 1 uM by GAL4 transactivation assay relative to GW2331 ChEMBL. 18291645
Intrinsic activity (functional) > 90 % Agonist activity at PPARgamma (unknown origin) in HEK293 cells at 1 uM by GAL4 transactivation assay relative to rosiglitazone ChEMBL. 18291645

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.
 
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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