Detailed information for compound 1314189

Basic information

Technical information
  • TDR Targets ID: 1314189
  • Name: 4-amino-N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2 -(2-methylbutan-2-ylamino)-1-(5-methylfuran-2 -yl)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxami de
  • MW: 527.593 | Formula: C25H29N5O6S
  • H donors: 3 H acceptors: 4 LogP: 3.22 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(NC(=O)C(N(C(=O)c1snc(c1N)C(=O)N)Cc1ccc2c(c1)OCO2)c1ccc(o1)C)(C)C
  • InChi: 1S/C25H29N5O6S/c1-5-25(3,4)28-23(32)20(16-8-6-13(2)36-16)30(11-14-7-9-15-17(10-14)35-12-34-15)24(33)21-18(26)19(22(27)31)29-37-21/h6-10,20H,5,11-12,26H2,1-4H3,(H2,27,31)(H,28,32)
  • InChiKey: LOVDHILVFWJVAL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1,1-dimethylpropylamino)-1-(5-methyl-2-furyl)-2-oxo-ethyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1,1-dimethylpropylamino)-1-(5-methyl-2-furyl)-2-oxoethyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[2-(tert-amylamino)-2-keto-1-(5-methyl-2-furyl)ethyl]-N'-(1,3-benzodioxol-5-ylmethyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-methylbutan-2-ylamino)-1-(5-methylfuran-2-yl)-2-oxo-ethyl]-1,2-thiazole-3,5-dicarboxamide
  • ASN 04451521

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
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 mixed-lineage leukemia protein mll 0.0009 0.0473 0.0651
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0394 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0394 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0394 1
Onchocerca volvulus 0.0035 0.3198 0.5
Echinococcus multilocularis cpg binding protein 0.0037 0.3405 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.7264 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0394 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0394 1
Trichomonas vaginalis helicase, putative 0.0008 0.0394 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0694 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Schistosoma mansoni cpg binding protein 0.0037 0.3405 0.4688
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0394 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.3198 0.2691
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0092 0.0127
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0394 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.3198 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0694 0.0754
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0394 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1
Schistosoma mansoni cpg binding protein 0.0037 0.3405 0.4688
Schistosoma mansoni cpg binding protein 0.0035 0.3198 0.4403
Echinococcus granulosus cpg binding protein 0.0037 0.3405 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.6442 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0394 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 14.7157 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) 19.9526 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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