Detailed information for compound 1417484

Basic information

Technical information
  • TDR Targets ID: 1417484
  • Name: 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyind ene-1,3-dione
  • MW: 310.344 | Formula: C19H18O4
  • H donors: 2 H acceptors: 4 LogP: 3.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1c2ccccc2C(=O)C1(O)c1cccc(c1O)C(C)(C)C
  • InChi: 1S/C19H18O4/c1-18(2,3)13-9-6-10-14(15(13)20)19(23)16(21)11-7-4-5-8-12(11)17(19)22/h4-10,20,23H,1-3H3
  • InChiKey: URZMIGWRSLFRNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-tert-butyl-2-hydroxy-phenyl)-2-hydroxy-indane-1,3-dione
  • 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyindane-1,3-dione
  • 2-(3-tert-butyl-2-hydroxy-phenyl)-2-hydroxy-indane-1,3-quinone
  • 2-(3-tert-butyl-2-hydroxy-phenyl)-2-hydroxy-indene-1,3-dione
  • 71313-34-3
  • Maybridge3_005973
  • SR-01000641795-1
  • IDI1_017360
  • Oprea1_294903
  • ZINC00101718
  • 1,3-Indandione, 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxy-
  • 2-(3-(1,1-Dimethylethyl)-2-hydroxyphenyl)-2-hydroxy-1,3-indandione
  • 2-(3-tert-Butyl-2-hydroxyphenyl)-2-hydroxy-1,3-indandione
  • BRN 2297786
  • 2-[3-(tert-butyl)-2-hydroxyphenyl]-2-hydroxyindane-1,3-dione
  • MLS000850811
  • SMR000456828

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0038 0.0038
Brugia malayi isocitrate dehydrogenase 0.0297 0.2148 0.2148
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0297 0.2148 1
Loa Loa (eye worm) hypothetical protein 0.0903 0.6794 0.6782
Brugia malayi RNA binding protein 0.0484 0.3581 0.3581
Brugia malayi nuclear receptor NHR-88 0.0022 0.0038 0.0038
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0297 0.2148 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0036 0.0144 0.0144
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0036 0.0144 0.5
Schistosoma mansoni unc-13 (munc13) 0.0036 0.0144 0.0157
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0038 0.0038
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0038 0.0038
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0418 0.3073 0.8567
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0036 0.0144 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0297 0.2148 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0038 0.0038
Brugia malayi Probable isocitrate dehydrogenase 0.0036 0.0144 0.0144
Entamoeba histolytica tartrate dehydrogenase, putative 0.0036 0.0144 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0036 0.0144 0.0299
Schistosoma mansoni hypothetical protein 0.0418 0.3073 0.4493
Brugia malayi TAR-binding protein 0.0484 0.3581 0.3581
Brugia malayi steroid hormone receptor 0.0022 0.0038 0.0038
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0297 0.2148 0.5954
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0038 0.0038
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0036 0.0144 0.0106
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0297 0.2148 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0418 0.3073 0.8567
Schistosoma mansoni hypothetical protein 0.0418 0.3073 0.4493
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0036 0.0144 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0038 0.0038
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1321 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0297 0.2148 0.5954
Loa Loa (eye worm) hypothetical protein 0.0205 0.1441 0.1408
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0297 0.2148 0.5954
Schistosoma mansoni tar DNA-binding protein 0.0484 0.3581 0.5244
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0036 0.0144 0.0299
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0297 0.2148 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0297 0.2148 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0297 0.2148 0.5954
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.1321 1 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0205 0.1441 1
Brugia malayi RNA recognition motif domain containing protein 0.0484 0.3581 0.3581
Loa Loa (eye worm) hypothetical protein 0.0258 0.1845 0.1814
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0297 0.2148 0.3122
Brugia malayi ecdysteroid receptor 0.0022 0.0038 0.0038
Brugia malayi latrophilin 2 splice variant baaae 0.0903 0.6794 0.6794
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0036 0.0144 0.0144
Loa Loa (eye worm) isocitrate dehydrogenase 0.0297 0.2148 0.2118
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0038 0.0038
Brugia malayi photoreceptor-specific nuclear receptor 0.0258 0.1845 0.1845
Loa Loa (eye worm) latrophilin receptor protein 2 0.0418 0.3073 0.3047
Schistosoma mansoni hypothetical protein 0.0418 0.3073 0.4493
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0484 0.3581 0.3556
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0418 0.3073 0.8567
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0036 0.0144 0.0157
Echinococcus multilocularis tar DNA binding protein 0.0484 0.3581 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0418 0.3073 0.3073
Schistosoma mansoni tar DNA-binding protein 0.0484 0.3581 0.5244
Loa Loa (eye worm) hypothetical protein 0.0418 0.3073 0.3047
Loa Loa (eye worm) hypothetical protein 0.0027 0.0073 0.0034
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0038 0.0038
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0038 0.0038
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0036 0.0144 0.0299
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0038 0.0038
Toxoplasma gondii isocitrate dehydrogenase 0.0297 0.2148 1
Schistosoma mansoni tar DNA-binding protein 0.0484 0.3581 0.5244
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0038 0.0038
Brugia malayi nuclear hormone receptor 0.0022 0.0038 0.0038
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0038 0.0038
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0036 0.0144 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0036 0.0144 0.0299
Brugia malayi Isocitrate dehydrogenase 0.0297 0.2148 0.2148
Toxoplasma gondii isocitrate dehydrogenase 0.0297 0.2148 1
Echinococcus multilocularis GPCR, family 2 0.0418 0.3073 0.8567
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0297 0.2148 1
Loa Loa (eye worm) RNA binding protein 0.0484 0.3581 0.3556
Brugia malayi Latrophilin receptor protein 2 0.0418 0.3073 0.3073
Schistosoma mansoni hypothetical protein 0.0903 0.6794 1
Schistosoma mansoni tar DNA-binding protein 0.0484 0.3581 0.5244
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0297 0.2148 0.5954
Echinococcus granulosus GPCR family 2 0.0418 0.3073 0.8567
Brugia malayi hypothetical protein 0.0027 0.0073 0.0073
Schistosoma mansoni hypothetical protein 0.0418 0.3073 0.4493
Brugia malayi N-terminal motif family protein 0.0205 0.1441 0.1441
Leishmania major isocitrate dehydrogenase, putative 0.0036 0.0144 0.0346
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0038 0.0038
Loa Loa (eye worm) hypothetical protein 0.0036 0.0144 0.0106
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0297 0.2148 0.5954
Brugia malayi Calcitonin receptor-like protein seb-1 0.1321 1 1
Loa Loa (eye worm) TAR-binding protein 0.0484 0.3581 0.3556
Brugia malayi Probable isocitrate dehydrogenase 0.0036 0.0144 0.0144
Schistosoma mansoni isocitrate dehydrogenase 0.0036 0.0144 0.0157
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0036 0.0144 0.0144
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0297 0.2148 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0038 0.0038
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0418 0.3073 0.8567
Schistosoma mansoni tar DNA-binding protein 0.0484 0.3581 0.5244
Echinococcus granulosus tar DNA binding protein 0.0484 0.3581 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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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