Detailed information for compound 1405947

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.463 | Formula: C26H21N3O3
  • H donors: 2 H acceptors: 4 LogP: 4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1=C(O)C(=O)N(C1c1cccnc1)CCc1c[nH]c2c1cccc2)c1ccccc1
  • InChi: 1S/C26H21N3O3/c30-24(17-7-2-1-3-8-17)22-23(19-9-6-13-27-15-19)29(26(32)25(22)31)14-12-18-16-28-21-11-5-4-10-20(18)21/h1-11,13,15-16,23,28,31H,12,14H2
  • InChiKey: CHTPQLQHJNWQJS-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E 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
Trichomonas vaginalis sucrase-isomaltase, putative 0.0573 0.1374 0.3397
Onchocerca volvulus Glucosylceramidase homolog 0.0761 0.2059 0.2121
Loa Loa (eye worm) hypothetical protein 0.1362 0.4251 0.4089
Trichomonas vaginalis glucosylceramidase, putative 0.116 0.3512 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0271 0.0275 0.0004
Trichomonas vaginalis glucosylceramidase, putative 0.116 0.3512 1
Trichomonas vaginalis glucosylceramidase, putative 0.0802 0.2209 0.5975
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0271 0.0275 0.0012
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0573 0.1374 0.3397
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0573 0.1374 0.1131
Trichomonas vaginalis alpha-glucosidase, putative 0.0573 0.1374 0.3397
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.258 0.8686 1
Echinococcus granulosus non lysosomal glucosylceramidase 0.2018 0.664 0.6546
Schistosoma mansoni ceramide glucosyltransferase 0.258 0.8686 0.9758
Giardia lamblia Ceramide glucosyltransferase 0.117 0.3548 1
Echinococcus granulosus bile acid beta glucosidase 0.2018 0.664 0.6546
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2059 0.5514
Trichomonas vaginalis glucosylceramidase, putative 0.0802 0.2209 0.5975
Schistosoma mansoni alpha-glucosidase 0.2639 0.8901 1
Trypanosoma brucei glucosidase, putative 0.0573 0.1374 1
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2059 0.5514
Schistosoma mansoni hypothetical protein 0.0348 0.0556 0.0624
Trichomonas vaginalis alpha-glucosidase, putative 0.0271 0.0275 0.0004
Schistosoma mansoni bile acid beta-glucosidase-related 0.2018 0.664 0.746
Echinococcus multilocularis neutral alpha glucosidase AB 0.0573 0.1374 0.1131
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2059 0.5514
Trichomonas vaginalis alpha-glucosidase, putative 0.0271 0.0275 0.0004
Echinococcus granulosus ceramide glucosyltransferase 0.258 0.8686 0.8649
Trichomonas vaginalis glucosylceramidase, putative 0.116 0.3512 1
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2059 0.5514
Trichomonas vaginalis maltase-glucoamylase, putative 0.0573 0.1374 0.3397
Trichomonas vaginalis alpha-glucosidase, putative 0.0573 0.1374 0.3397
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2059 0.5514
Echinococcus multilocularis bile acid beta glucosidase 0.2018 0.664 0.6546
Leishmania major alpha glucosidase II subunit, putative 0.0573 0.1374 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0271 0.0275 0.0004
Trypanosoma cruzi hypothetical protein, conserved 0.0573 0.1374 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0271 0.0275 0.0004
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.116 0.3512 0.3329
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.116 0.3512 0.3329
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0573 0.1374 0.3397
Loa Loa (eye worm) hypothetical protein 0.0271 0.0275 0.0001
Trichomonas vaginalis alpha-glucosidase, putative 0.0573 0.1374 0.3397
Schistosoma mansoni ceramide glucosyltransferase 0.258 0.8686 0.9758
Trichomonas vaginalis alpha-glucosidase, putative 0.0271 0.0275 0.0004
Onchocerca volvulus 0.1843 0.6001 0.6808
Schistosoma mansoni bile acid beta-glucosidase-related 0.2018 0.664 0.746
Trichomonas vaginalis glucosylceramidase, putative 0.116 0.3512 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0573 0.1374 0.3397
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0573 0.1374 1
Trypanosoma cruzi hypothetical protein, conserved 0.0573 0.1374 1
Trichomonas vaginalis glucosylceramidase, putative 0.116 0.3512 1
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2059 0.5514
Schistosoma mansoni alpha glucosidase 0.0573 0.1374 0.1544
Loa Loa (eye worm) ceramide glucosyltransferase 0.258 0.8686 0.8649
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0573 0.1374 1
Brugia malayi Ceramide glucosyltransferase 0.258 0.8686 0.8649
Schistosoma mansoni alpha-glucosidase 0.2639 0.8901 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0573 0.1374 0.1131
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2059 0.5514
Echinococcus multilocularis ceramide glucosyltransferase 0.258 0.8686 0.8649
Brugia malayi Glycosyl hydrolases family 31 protein 0.0573 0.1374 0.1131
Trichomonas vaginalis glucosylceramidase, putative 0.116 0.3512 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0271 0.0275 0.0004
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0573 0.1374 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0573 0.1374 0.3397
Echinococcus multilocularis non lysosomal glucosylceramidase 0.2018 0.664 0.6546
Brugia malayi Glycosyl hydrolases family 31 protein 0.0271 0.0275 0.0001
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0271 0.0275 0.0004

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 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

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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