Detailed information for compound 1322007

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.074 | Formula: C28H30ClN3O3S
  • H donors: 0 H acceptors: 3 LogP: 6.62 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(CCN(C(=O)c1ccc(cc1)C(=O)c1ccccc1)c1sc2c(n1)c(OC)ccc2)CC.Cl
  • InChi: 1S/C28H29N3O3S.ClH/c1-4-30(5-2)18-19-31(28-29-25-23(34-3)12-9-13-24(25)35-28)27(33)22-16-14-21(15-17-22)26(32)20-10-7-6-8-11-20;/h6-17H,4-5,18-19H2,1-3H3;1H
  • InChiKey: WBUIRGIVSGSTNB-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 methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens RAD52 homolog (S. cerevisiae) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Candida albicans similar to S. cerevisiae RAD52 (YML032C) dsDNA break repair annealing factor Get druggable targets OG5_130806 All targets in OG5_130806
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Giardia lamblia DNA repair protein RAD52 Get druggable targets OG5_130806 All targets in OG5_130806
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
Entamoeba histolytica DNA repair and recombination protein RAD52, putative Get druggable targets OG5_130806 All targets in OG5_130806
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
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

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 chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0037 0.5
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0366 0.4683 0.4658
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0366 0.4683 0.4658
Brugia malayi hypothetical protein 0.0366 0.4683 0.4644
Brugia malayi conserved hypotetical protein 0.0366 0.4683 0.4644
Echinococcus multilocularis nuclear receptor nhr 48 0.0366 0.4683 0.4658
Loa Loa (eye worm) hypothetical protein 0.0409 0.5252 0.5229
Leishmania major cytochrome p450-like protein 0.0012 0.0096 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0366 0.4683 0.447
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0775 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0037 0.5
Brugia malayi hypothetical protein 0.0409 0.5252 0.5217
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0366 0.4683 0.4644
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Schistosoma mansoni nuclear receptor 0.0366 0.4683 0.4683
Loa Loa (eye worm) hypothetical protein 0.0409 0.5252 0.5229
Loa Loa (eye worm) nuclear receptor NHR-67 0.0366 0.4683 0.4656
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0775 1 1
Schistosoma mansoni cpg binding protein 0.0037 0.0412 0.0412
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0409 0.5252 0.5252
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0366 0.4683 0.447
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0775 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0775 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0409 0.5252 0.523
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0409 0.5252 0.523
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0775 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0775 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0366 0.4683 0.4658
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0775 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0775 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0775 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0775 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0775 1 1
Brugia malayi hypothetical protein 0.0409 0.5252 0.5217
Schistosoma mansoni thyroid hormone receptor 0.0775 1 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Schistosoma mansoni nuclear receptor 0.0366 0.4683 0.4683
Echinococcus granulosus cpg binding protein 0.0037 0.0412 0.0366
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0386 0.0338
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0775 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Brugia malayi nuclear hormone receptor 0.0366 0.4683 0.4644
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0012 0.0096 0.5
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0775 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0775 1 1
Schistosoma mansoni cpg binding protein 0.0035 0.0386 0.0386
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0775 1 1
Brugia malayi Nuclear hormone receptor E75 0.0366 0.4683 0.4644
Loa Loa (eye worm) hypothetical protein 0.0409 0.5252 0.5229
Echinococcus granulosus Nuclear hormone receptor HR96 0.0366 0.4683 0.4658
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0775 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0366 0.4683 0.4658
Brugia malayi nuclear receptor NHR-88 0.0366 0.4683 0.4644
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0775 1 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0386 0.0315
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0775 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0775 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0775 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0775 1 1
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.042 0.5388 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0775 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0775 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0775 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0775 1 1
Schistosoma mansoni thyroid hormone receptor 0.0775 1 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0789 0.5
Brugia malayi nuclear receptor RXR 0.0409 0.5252 0.5217
Brugia malayi nuclear receptor NHR-88 0.0775 1 1
Trypanosoma brucei cytochrome P450, putative 0.0012 0.0096 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0775 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0366 0.4683 0.4644
Echinococcus multilocularis thyroid hormone receptor alpha 0.0775 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0366 0.4683 0.4644
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0775 1 1
Onchocerca volvulus 0.0366 0.4683 0.447
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0775 1 1
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0075 0.0025
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Brugia malayi Nuclear hormone receptor-like 1 0.0409 0.5252 0.5217
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0366 0.4683 0.4656
Schistosoma mansoni nuclear receptor nhr-48 0.0366 0.4683 0.4683
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0775 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.0096 0.5
Brugia malayi hypothetical protein 0.0366 0.4683 0.4644
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0775 1 1
Schistosoma mansoni coup transcription factor 0.0775 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Brugia malayi nuclear hormone receptor 0.0775 1 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Schistosoma mansoni nuclear hormone receptor 0.0366 0.4683 0.4683
Brugia malayi tailless protein 0.0366 0.4683 0.4644
Brugia malayi nuclear receptor RXR 0.0366 0.4683 0.4644
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0366 0.4683 0.4658
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0775 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0775 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0409 0.5252 0.5229
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.6351 0.6334
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0366 0.4683 0.4658
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.5
Echinococcus granulosus FTZ F1 alpha 0.0775 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0366 0.4683 0.4656
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0891 0.0891
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.5
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0366 0.4683 0.4683
Brugia malayi nuclear receptor NHR-67 0.0366 0.4683 0.4644
Brugia malayi nuclear hormone receptor family member odr-7 0.0366 0.4683 0.4644
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0775 1 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.6351 0.6334
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0775 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0775 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0366 0.4683 0.4658
Brugia malayi Cytochrome P450 family protein 0.0012 0.0096 0.0023
Brugia malayi Nuclear hormone receptor-like 1 0.0775 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0775 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0775 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0775 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0775 1 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Loa Loa (eye worm) hypothetical protein 0.0409 0.5252 0.5229
Echinococcus granulosus Nuclear hormone receptor HR96 0.0366 0.4683 0.4658
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0775 1 1
Loa Loa (eye worm) hypothetical protein 0.0409 0.5252 0.5229
Onchocerca volvulus Protein ultraspiracle homolog 0.0775 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0409 0.5252 0.5252
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0775 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0366 0.4683 0.4658
Schistosoma mansoni zinc finger protein 0.0366 0.4683 0.4683
Brugia malayi Nuclear hormone receptor E75 0.0366 0.4683 0.4644
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0366 0.4683 0.4683
Trichomonas vaginalis helicase, putative 0.0008 0.0037 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0775 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0096 0.0046
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0037 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0075 0.0028
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Onchocerca volvulus 0.0775 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0366 0.4683 0.4658
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0047 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0775 1 1
Loa Loa (eye worm) CYP4Cod1 0.0012 0.0096 0.0046
Schistosoma mansoni nuclear hormone receptor 0.0366 0.4683 0.4683
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0037 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0775 1 1
Brugia malayi steroid hormone receptor 0.0775 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0775 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0012 0.0096 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0775 1 1
Giardia lamblia DNA repair protein RAD52 0.042 0.5388 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0012 0.0096 0.0046
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Schistosoma mansoni RAR-like nuclear receptor 0.0775 1 1
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0412 0.0366
Schistosoma mansoni nuclear hormone receptor 0.0775 1 1
Brugia malayi ecdysone receptor 0.0366 0.4683 0.4644
Loa Loa (eye worm) hypothetical protein 0.0775 1 1
Schistosoma mansoni hypothetical protein 0.0494 0.6351 0.6351
Brugia malayi Nuclear hormone receptor-like 1 0.0409 0.5252 0.5217
Echinococcus multilocularis FTZ F1 alpha 0.0775 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0775 1 1
Loa Loa (eye worm) DR-78 0.0366 0.4683 0.4656
Loa Loa (eye worm) hypothetical protein 0.0366 0.4683 0.4656
Onchocerca volvulus 0.0366 0.4683 0.447
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0075 0.0028
Schistosoma mansoni cpg binding protein 0.0037 0.0412 0.0412
Brugia malayi Cytochrome P450 family protein 0.0012 0.0096 0.0023
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0775 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 17.15 uM PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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