Detailed information for compound 1280048

Basic information

Technical information
  • TDR Targets ID: 1280048
  • Name: T5386806
  • MW: 378.444 | Formula: C21H18N2O3S
  • H donors: 1 H acceptors: 3 LogP: 2.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NCc1cccs1)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3
  • InChi: 1S/C21H18N2O3S/c24-18(22-13-15-7-4-12-27-15)10-3-11-23-20(25)16-8-1-5-14-6-2-9-17(19(14)16)21(23)26/h1-2,4-9,12H,3,10-11,13H2,(H,22,24)
  • InChiKey: OFLBCXMJRFVYFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC05617220
  • MLS000772179
  • SMR000376687

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 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
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0331 0.0365
Schistosoma mansoni hypothetical protein 0.0055 0.2887 0.3183
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0331 0.0331
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0331 0.0331
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0228 0.0228
Echinococcus multilocularis thyroid hormone receptor alpha 0.0159 0.9071 0.9071
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0331 0.0331
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0055 0.2887 0.3593
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.0414 0.0414
Leishmania major cytochrome p450-like protein 0.0055 0.2887 0.3593
Echinococcus multilocularis muscleblind protein 0.0175 1 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0147 0.8369 0.8369
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2207 0.2207
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0055 0.2887 0.3593
Schistosoma mansoni cpg binding protein 0.0034 0.1674 0.1845
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.1379 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2207 0.2433
Brugia malayi cytochrome P450 0.0055 0.2887 0.2887
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0331 0.0365
Brugia malayi hypothetical protein 0.0029 0.1379 0.1379
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0055 0.2887 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0055 0.2887 0.5
Onchocerca volvulus 0.0033 0.1563 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0055 0.2887 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0331 0.0365
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0331 0.0331
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0055 0.2887 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0331 0.0331
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0331 0.0331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0068 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.0414 0.0457
Loa Loa (eye worm) hypothetical protein 0.0045 0.2318 0.2318
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0331 0.0331
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0331 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0331 0.0331
Schistosoma mansoni cpg binding protein 0.0033 0.1563 0.1724
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0331 0.0331
Trypanosoma brucei cytochrome P450, putative 0.01 0.5576 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0068 0.5
Brugia malayi CXXC zinc finger family protein 0.0033 0.1563 0.1563
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0331 0.0331
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0331 0.0331
Schistosoma mansoni hypothetical protein 0.0043 0.2207 0.2433
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0331 0.0365
Brugia malayi Cytochrome P450 family protein 0.0055 0.2887 0.2887
Brugia malayi nuclear hormone receptor 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Loa Loa (eye worm) cytochrome P450 family protein 0.01 0.5576 0.5576
Loa Loa (eye worm) hypothetical protein 0.0175 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0055 0.2887 0.5
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.011 0.011
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0331 0.0365
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Brugia malayi Cytochrome P450 family protein 0.0055 0.2887 0.2887
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0055 0.2887 0.5
Schistosoma mansoni thyroid hormone receptor 0.0159 0.9071 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.01 0.5576 1
Entamoeba histolytica hypothetical protein 0.0043 0.2207 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0055 0.2887 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.2887 0.2887
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0147 0.8369 0.8369
Echinococcus granulosus cpg binding protein 0.0034 0.1674 0.1674
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0331 0.0331
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0331 0.0331
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.1379 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0069 0.3732 0.4114
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.022 0.022
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0331 0.0365
Brugia malayi Cytochrome P450 family protein 0.01 0.5576 0.5576
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0055 0.2887 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0331 0.0331
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0055 0.2887 0.3593
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0331 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Mycobacterium leprae putative cytochrome p450 0.0055 0.2887 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0055 0.2887 0.7877
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0331 0.0365
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0331 0.0365
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Brugia malayi hypothetical protein 0.0043 0.2207 0.2207
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0055 0.2887 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2207 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0331 0.0331
Schistosoma mansoni coup transcription factor 0.0012 0.0331 0.0365
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0331 0.0331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0068 0.5
Brugia malayi nuclear receptor NHR-88 0.0012 0.0331 0.0331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0068 0.5
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0055 0.2887 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.0414 0.0414
Entamoeba histolytica hypothetical protein 0.0043 0.2207 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0055 0.2887 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0068 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0331 0.0331
Brugia malayi steroid hormone receptor 0.0012 0.0331 0.0331
Echinococcus multilocularis muscleblind protein 1 0.0175 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0331 0.0331
Echinococcus granulosus cytochrome P450 2K1 0.0055 0.2887 0.2887
Loa Loa (eye worm) cytochrome P450 family protein 0.01 0.5576 0.5576
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0331 0.0365
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0331 0.0331
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0055 0.2887 0.3593
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0331 0.0331
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0331 0.0331
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0055 0.2887 0.3593
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0228 0.0228
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0055 0.2887 0.5
Brugia malayi ecdysteroid receptor 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Loa Loa (eye worm) CYP4Cod1 0.01 0.5576 0.5576
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0331 0.0365
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.011 0.011
Schistosoma mansoni cytochrome P450 0.0055 0.2887 0.3183
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0012 0.0331 0.0331
Trichomonas vaginalis helicase, putative 0.0007 0.0068 0.5
Trypanosoma cruzi cytochrome P450, putative 0.01 0.5576 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0331 0.0331
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0055 0.2887 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0055 0.2887 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0331 0.0331
Echinococcus multilocularis cpg binding protein 0.0034 0.1674 0.1674
Brugia malayi hypothetical protein 0.0019 0.0759 0.0759
Schistosoma mansoni thyroid hormone receptor 0.0159 0.9071 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0055 0.2887 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0062 0.3294 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.011 0.011
Schistosoma mansoni hypothetical protein 0.0147 0.8369 0.9226
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0055 0.2887 0.5
Schistosoma mansoni cpg binding protein 0.0034 0.1674 0.1845
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.011 0.0121
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0331 0.0331
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0055 0.2887 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0331 0.0331
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0331 0.0331
Loa Loa (eye worm) hypothetical protein 0.0175 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0068 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0331 0.0331
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2207 0.2207
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0068 0.5
Loa Loa (eye worm) histone methyltransferase 0.001 0.0228 0.0228
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.2207 0.5
Leishmania major cytochrome p450-like protein 0.0055 0.2887 0.3593
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Leishmania major cytochrome p450-like protein 0.01 0.5576 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0068 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0068 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.1379 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.1379 0.1379
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0055 0.2887 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0055 0.2887 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0331 0.0331
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0331 0.0331
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0331 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0331 0.0331
Mycobacterium leprae Conserved hypothetical protein 0.0055 0.2887 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0331 0.0331
Trypanosoma cruzi cytochrome P450, putative 0.01 0.5576 1
Loa Loa (eye worm) cytochrome P450 0.0055 0.2887 0.2887
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0055 0.2887 0.5
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.011 0.011
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0331 0.0331
Brugia malayi Cytochrome P450 family protein 0.01 0.5576 0.5576
Echinococcus multilocularis 0.0055 0.2887 0.2887
Echinococcus granulosus muscleblind protein 0.0175 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.1563 0.1563

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.1995 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 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 (functional) 44.6684 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

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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