Detailed information for compound 1446512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.503 | Formula: C22H24N2O2S
  • H donors: 1 H acceptors: 1 LogP: 3.94 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C)N(C(=S)N[C@H]1CCc1ccccc1)Cc1ccccc1
  • InChi: 1S/C22H24N2O2S/c1-16-20(21(25)26-2)19(14-13-17-9-5-3-6-10-17)23-22(27)24(16)15-18-11-7-4-8-12-18/h3-12,19H,13-15H2,1-2H3,(H,23,27)/t19-/m0/s1
  • InChiKey: FQFGPWUWWDFTRF-IBGZPJMESA-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
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0619 1 0.5
Trypanosoma cruzi Valosin-containing protein, putative 0.0587 0.9326 0.5
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0619 1 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0256 0.232 0.1979
Brugia malayi valosin containing protein 0.0363 0.4584 1
Mycobacterium ulcerans ATPase 0.0371 0.4742 0.5
Toxoplasma gondii cell division protein CDC48CY 0.0619 1 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0587 0.9326 0.5
Trypanosoma brucei Valosin-containing protein 0.0587 0.9326 0.5
Toxoplasma gondii cell division protein CDC48AP 0.0371 0.4742 0.0000097958
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0256 0.232 0.1979
Loa Loa (eye worm) hypothetical protein 0.0363 0.4584 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0587 0.9326 1
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0587 0.9326 0.5
Mycobacterium tuberculosis Putative conserved ATPase 0.0371 0.4742 0.5
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0587 0.9326 0.9296
Loa Loa (eye worm) vesicle-fusing ATPase 0.0363 0.4584 1
Giardia lamblia AAA family ATPase 0.0371 0.4742 0.5
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0587 0.9326 0.5
Brugia malayi vesicle-fusing ATPase 0.0363 0.4584 1
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0619 1 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0619 1 1
Entamoeba histolytica cdc48-like protein, putative 0.0587 0.9326 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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