Detailed information for compound 1526743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.028 | Formula: C28H26ClNO5S
  • H donors: 1 H acceptors: 3 LogP: 7.07 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1cc(ccc1OCCCOc1cccc(c1)[C@H]1SC(=O)NC1=O)C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C28H26ClNO5S/c1-2-5-19-16-20(25(31)18-8-11-22(29)12-9-18)10-13-24(19)35-15-4-14-34-23-7-3-6-21(17-23)26-27(32)30-28(33)36-26/h3,6-13,16-17,26H,2,4-5,14-15H2,1H3,(H,30,32,33)/t26-/m1/s1
  • InChiKey: KNXZBQQFZRNCJT-AREMUKBSSA-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
Echinococcus multilocularis acetylcholinesterase 0.4101 0.7901 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0693 0.1267 0.1457
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0049 0.0013 0.5
Schistosoma mansoni gliotactin 0.0693 0.1267 0.1604
Trichomonas vaginalis spcc417.12 protein, putative 0.0693 0.1267 1
Loa Loa (eye worm) hypothetical protein 0.0693 0.1267 0.1367
Brugia malayi Carboxylesterase family protein 0.0693 0.1267 0.1502
Echinococcus granulosus carboxylesterase 5A 0.4101 0.7901 1
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0049 0.0013 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0693 0.1267 0.1457
Plasmodium vivax DNA polymerase alpha, putative 0.0091 0.0095 0.5
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0229 0.0365 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0693 0.1267 1
Loa Loa (eye worm) hypothetical protein 0.0693 0.1267 0.1367
Onchocerca volvulus 0.0693 0.1267 1
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0228 0.0363 0.5
Loa Loa (eye worm) hypothetical protein 0.4101 0.7901 1
Loa Loa (eye worm) hypothetical protein 0.0693 0.1267 0.1367
Echinococcus multilocularis acetylcholinesterase 0.4101 0.7901 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0693 0.1267 1
Loa Loa (eye worm) hypothetical protein 0.0693 0.1267 0.1367
Brugia malayi hypothetical protein 0.0693 0.1267 0.1502
Echinococcus granulosus para nitrobenzyl esterase 0.0693 0.1267 0.1457
Treponema pallidum DNA polymerase III subunit alpha 0.0228 0.0363 0.5
Onchocerca volvulus 0.0693 0.1267 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.4101 0.7901 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0693 0.1267 0.1604
Schistosoma mansoni acetylcholinesterase 0.0693 0.1267 0.1604
Schistosoma mansoni BC026374 protein (S09 family) 0.0693 0.1267 0.1604
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0112 0.0136 0.0172
Echinococcus multilocularis BC026374 protein (S09 family) 0.0693 0.1267 0.1457
Echinococcus granulosus neuroligin 0.0693 0.1267 0.1457
Loa Loa (eye worm) hypothetical protein 0.4101 0.7901 1
Echinococcus multilocularis neuroligin 0.0693 0.1267 0.1457
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0049 0.0013 0.5
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0228 0.0363 0.2847
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0693 0.1267 0.1604
Brugia malayi Carboxylesterase family protein 0.0693 0.1267 0.1502
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0693 0.1267 1
Echinococcus multilocularis carboxylesterase 5A 0.4101 0.7901 1
Loa Loa (eye worm) carboxylesterase 0.0693 0.1267 0.1367
Schistosoma mansoni neuroligin 3 (S09 family) 0.0693 0.1267 0.1604
Brugia malayi Carboxylesterase family protein 0.0693 0.1267 0.1502
Mycobacterium ulcerans error-prone DNA polymerase 0.0228 0.0363 0.2847
Loa Loa (eye worm) carboxylesterase 0.4101 0.7901 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0229 0.0365 0.2865
Brugia malayi Carboxylesterase family protein 0.4101 0.7901 1
Echinococcus granulosus acetylcholinesterase 0.4101 0.7901 1
Onchocerca volvulus 0.0693 0.1267 1
Loa Loa (eye worm) carboxylesterase 0.0693 0.1267 0.1367
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0091 0.0095 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0693 0.1267 0.1457
Loa Loa (eye worm) acetylcholinesterase 1 0.4101 0.7901 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0228 0.0363 0.5
Mycobacterium tuberculosis Carboxylesterase LipT 0.0693 0.1267 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0693 0.1267 0.1604
Loa Loa (eye worm) hypothetical protein 0.0693 0.1267 0.1367
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0693 0.1267 1
Brugia malayi Carboxylesterase family protein 0.4101 0.7901 1
Echinococcus granulosus acetylcholinesterase 0.4101 0.7901 1
Brugia malayi Carboxylesterase family protein 0.0693 0.1267 0.1502
Loa Loa (eye worm) hypothetical protein 0.0693 0.1267 0.1367
Onchocerca volvulus 0.0693 0.1267 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0693 0.1267 0.1457
Onchocerca volvulus 0.0693 0.1267 1
Loa Loa (eye worm) hypothetical protein 0.0693 0.1267 0.1367
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0229 0.0365 0.2865
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0432 0.0761 0.0963

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 144 nM Displacement of radio-labeled full agonist from PPARgamma receptor ChEMBL. 21482446

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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