Detailed information for compound 1833935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.488 | Formula: C22H23NO3S
  • H donors: 2 H acceptors: 4 LogP: 5.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C/c1cnc(s1)c1ccc(c(c1)C12CC3CC(C2)CC(C1)C3)O
  • InChi: 1S/C22H23NO3S/c24-19-3-1-16(21-23-12-17(27-21)2-4-20(25)26)8-18(19)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,12-15,24H,5-7,9-11H2,(H,25,26)/b4-2+
  • InChiKey: HHGDFJUQOFZBRR-DUXPYHPUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.1601 0.4376
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0605 0.3633 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.0595 0.1594
Brugia malayi MH2 domain containing protein 0.0127 0.052 0.0462
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0605 0.3633 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0605 0.3633 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0605 0.3633 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.052 0.0462
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0605 0.3633 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0293 0.1601 0.3309
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0605 0.3633 1
Leishmania major mitochondrial DNA polymerase beta 0.0293 0.1601 0.3309
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.052 0.0462
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0293 0.1601 0.4376

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 78.7 % Antagonist activity at Gal4-fused RXRalpha (unknown origin) transfected in HEK293 cells assessed as CD3254-induced transcriptional activity at 4 uM by luciferase/beta-galactosidase reporter gene assay relative to CD3254-treated control ChEMBL. 24457093
Activity (binding) = 92.4 % Antagonist activity at Gal4-fused RARalpha (unknown origin) transfected in HEK293 cells assessed as ATRA-induced transcriptional activity at 4 uM by luciferase/beta-galactosidase reporter gene assay relative to ATRA-treated control ChEMBL. 24457093
Activity (binding) = 156 % Agonist activity at recombinant GST-tagged RXRalpha LBD (unknown origin) assessed as induction of fluorescein labeled D22 coactivator recruitment after 4 hrs by TR-FRET assay relative to control ChEMBL. 24457093
Activity (binding) = 162 % Agonist activity at recombinant GST-tagged RXRalpha LBD (unknown origin) assessed as induction of biotinylated SRC-1-676-700 coactivator recruitment after 4 hrs by TR-FRET assay (Rvb = 148 +/- 7%) ChEMBL. 24457093
Inhibition (binding) = 0 % Inhibition of recombinant IKKepsilon (unknown origin) using ulight-rpS6 as substrate at 20 uM after 1 hr by LANCE ultra TR-FRET assay relative to control ChEMBL. 24457093
Inhibition (binding) = 5 % Inhibition of recombinant IKKbeta (unknown origin) using ulight-IkappaomegaBalpha as substrate at 20 uM after 2 hrs by LANCE ultra TR-FRET assay relative to control ChEMBL. 24457093
Inhibition (binding) = 32.8 % Inhibition of recombinant IKKalpha (unknown origin) using ulight-IkappaomegaBalpha as substrate at 20 uM after 2 hrs by LANCE ultra TR-FRET assay relative to control ChEMBL. 24457093

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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