Detailed information for compound 1413934

Basic information

Technical information
  • TDR Targets ID: 1413934
  • Name: (4S)-5-acetyl-6-methyl-1-(phenylmethyl)-4-[3- (trifluoromethyl)phenyl]-3,4-dihydropyrimidin -2-one
  • MW: 388.383 | Formula: C21H19F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.41 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N[C@@H](c2cccc(c2)C(F)(F)F)C(=C(N1Cc1ccccc1)C)C(=O)C
  • InChi: 1S/C21H19F3N2O2/c1-13-18(14(2)27)19(16-9-6-10-17(11-16)21(22,23)24)25-20(28)26(13)12-15-7-4-3-5-8-15/h3-11,19H,12H2,1-2H3,(H,25,28)/t19-/m0/s1
  • InChiKey: FAJDCVAKYCNQSZ-IBGZPJMESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S)-5-acetyl-1-(benzyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-2-one
  • (4S)-5-ethanoyl-6-methyl-1-(phenylmethyl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrimidin-2-one
  • CMLDBU00003838
  • MLS000438958
  • SMR000113215

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0306 0.3181 1
Brugia malayi celfurPC protein 0.0406 0.4476 0.7803
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2814 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0219 0.2055 0.1653
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.076 0.1032
Giardia lamblia High cysteine membrane protein Group 2 0.0187 0.1642 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0306 0.3181 0.262
Schistosoma mansoni hypothetical protein 0.0205 0.1868 0.1457
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.076 0.1032
Echinococcus granulosus neuroendocrine convertase 2 0.0317 0.3315 0.2766
Echinococcus multilocularis 0.0406 0.4476 0.4022
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.076 0.1032
Loa Loa (eye worm) proprotein convertase 2 0.0119 0.076 0.1325
Echinococcus multilocularis geminin 0.0205 0.1868 0.1199
Brugia malayi proprotein convertase 2 0.0317 0.3315 0.578
Echinococcus multilocularis neuroendocrine convertase 2 0.0317 0.3315 0.2766
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.076 0.1032
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Loa Loa (eye worm) endoprotease bli-4 0.0504 0.5736 1
Echinococcus granulosus furin 0.0504 0.5736 0.5385
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0306 0.3181 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0504 0.5736 1
Echinococcus granulosus geminin 0.0205 0.1868 0.1199
Loa Loa (eye worm) hypothetical protein 0.0198 0.1777 0.3097
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0504 0.5736 0.552
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0119 0.076 0.0293
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.076 0.1032
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0119 0.076 0.1032
Brugia malayi endoprotease bli-4 precursor 0.0504 0.5736 1
Schistosoma mansoni hypothetical protein 0.0205 0.1868 0.1457
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0306 0.3181 0.262
Brugia malayi neuroendocrine convertase 1 precursor 0.0317 0.3315 0.578

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2239 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
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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