Detailed information for compound 1313522

Basic information

Technical information
  • TDR Targets ID: 1313522
  • Name: (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4- dihydrobenzo[f]thiazepin-2-yl)-N-[(3,4,5-trim ethoxyphenyl)methyl]butanamide
  • MW: 488.596 | Formula: C25H32N2O6S
  • H donors: 1 H acceptors: 3 LogP: 3.62 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNC(=O)[C@@H](N2CCC(=C)c3c(S2(=O)=O)cccc3)C(C)C)cc(c1OC)OC
  • InChi: 1S/C25H32N2O6S/c1-16(2)23(27-12-11-17(3)19-9-7-8-10-22(19)34(27,29)30)25(28)26-15-18-13-20(31-4)24(33-6)21(14-18)32-5/h7-10,13-14,16,23H,3,11-12,15H2,1-2,4-6H3,(H,26,28)/t23-/m0/s1
  • InChiKey: CWLIPJATFZJIGM-QHCPKHFHSA-N  

Network

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Synonyms

  • (2S)-3-methyl-2-(5-methylene-1,1-dioxo-3,4-dihydrobenzo[f]thiazepin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
  • (2S)-2-(1,1-diketo-5-methylene-3,4-dihydrobenzo[f]thiazepin-2-yl)-3-methyl-N-(3,4,5-trimethoxybenzyl)butyramide
  • (2S)-3-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydrobenzo[f][1,2]thiazepin-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
  • MLS000863238
  • SMR000465187
  • KUC100995N

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470

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
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0346 0.8614 0.8614
Onchocerca volvulus 0.0286 0.6872 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.5869 0.6814
Giardia lamblia Macrophage migration inhibitory factor 0.0175 0.3665 0.3665
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0346 0.8614 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.5869 0.5869
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0175 0.3665 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0075 0.0769 0.0769
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0075 0.0769 0.0769
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0175 0.3665 0.5334
Plasmodium falciparum macrophage migration inhibitory factor 0.0175 0.3665 1
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.3665 0.5334
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6872 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0346 0.8614 0.8614
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0175 0.3665 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0175 0.3665 1
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0175 0.3665 0.3665
Brugia malayi Bm-MIF-1, identical 0.0175 0.3665 0.4255
Leishmania major macrophage migration inhibitory factor-like protein 0.0175 0.3665 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0346 0.8614 0.8614
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0175 0.3665 0.3665

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 6.5733 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) 10.4179 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) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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