Detailed information for compound 1442052

Basic information

Technical information
  • TDR Targets ID: 1442052
  • Name: [(2S,3S)-7-methoxy-4-oxo-2-[3-(trifluoromethy l)phenyl]chroman-3-yl] N-(3-bromo-4-methylphe nyl)carbamate
  • MW: 550.321 | Formula: C25H19BrF3NO5
  • H donors: 1 H acceptors: 2 LogP: 6.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)O[C@H]([C@@H](C2=O)OC(=O)Nc1ccc(c(c1)Br)C)c1cccc(c1)C(F)(F)F
  • InChi: 1S/C25H19BrF3NO5/c1-13-6-7-16(11-19(13)26)30-24(32)35-23-21(31)18-9-8-17(33-2)12-20(18)34-22(23)14-4-3-5-15(10-14)25(27,28)29/h3-12,22-23H,1-2H3,(H,30,32)/t22-,23+/m0/s1
  • InChiKey: VOQHCDRULBVSJW-XZOQPEGZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(2S,3S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]chroman-3-yl] N-(3-bromo-4-methyl-phenyl)carbamate
  • N-(3-bromo-4-methylphenyl)carbamic acid [(2S,3S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-3-chromanyl] ester
  • N-(3-bromo-4-methyl-phenyl)carbamic acid [(2S,3S)-4-keto-7-methoxy-2-[3-(trifluoromethyl)phenyl]chroman-3-yl] ester
  • CMLD3_000062
  • CMLDBU00003637

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
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0143 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0143 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0143 1 1
Wolbachia endosymbiont of Brugia malayi triosephosphate isomerase 0.009 0.501 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.0143 1 1
Plasmodium falciparum triosephosphate isomerase 0.009 0.501 0.501
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0143 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0143 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0143 1 1
Echinococcus granulosus proteasome prosome macropain 0.0143 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0143 1 1
Chlamydia trachomatis triosephosphate isomerase 0.009 0.501 0.5
Plasmodium falciparum proteasome subunit beta type-5 0.0143 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0143 1 1
Schistosoma mansoni triosephosphate isomerase 0.009 0.501 0.501
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0143 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0143 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0143 1 1
Mycobacterium ulcerans proteasome PrcB 0.0143 1 1
Plasmodium vivax triosephosphate isomerase, putative 0.009 0.501 0.501
Treponema pallidum triosephosphate isomerase 0.009 0.501 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0143 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0143 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference

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

No literature references available for this target.

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