Detailed information for compound 1314656

Basic information

Technical information
  • TDR Targets ID: 1314656
  • Name: (3aR,8aR,9aR)-3-[(1-hydroxybutan-2-ylamino)me thyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9 ,9a-octahydro-3H-naphtho[3,2-d]furan-2-one
  • MW: 321.454 | Formula: C19H31NO3
  • H donors: 2 H acceptors: 2 LogP: 3.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)CO
  • InChi: 1S/C19H31NO3/c1-4-13(11-21)20-10-15-14-8-16-12(2)6-5-7-19(16,3)9-17(14)23-18(15)22/h13-17,20-21H,2,4-11H2,1,3H3/t13?,14-,15?,16?,17-,19-/m1/s1
  • InChiKey: MYEOACLALNDWBH-XOPDNANZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3aR,8aR,9aR)-3-[[1-(hydroxymethyl)propylamino]methyl]-8a-methyl-5-methylene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one
  • (3aR,8aR,9aR)-8a-methyl-5-methylene-3-[(1-methylolpropylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f]benzofuran-2-one
  • STOCK1N-60460

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cpg binding protein 0.0037 0.2318 0.8262
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1062 0.3761
Brugia malayi MH2 domain containing protein 0.001 0.0401 0.0389
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Schistosoma mansoni Smad4 0.001 0.0401 0.0785
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0401 0.0389
Brugia malayi MH1 domain containing protein 0.001 0.0401 0.0389
Entamoeba histolytica hypothetical protein 0.0043 0.2803 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0465 0.1623
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0401 0.1391
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.026 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.1062 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.026 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0314 0.1082
Loa Loa (eye worm) nuclear factor I 0.0005 0.0087 0.0075
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.1062 0.5
Echinococcus granulosus cpg binding protein 0.0037 0.2318 0.8262
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0401 0.1391
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.026 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.1062 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0.0401 0.0785
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.026 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.1062 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.026 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1062 0.3761
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.1062 0.1051
Trichomonas vaginalis helicase, putative 0.0008 0.026 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.026 1
Schistosoma mansoni smad 0.001 0.0401 0.0785
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.2177 0.2167
Entamoeba histolytica hypothetical protein 0.0043 0.2803 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.2803 0.5646
Echinococcus multilocularis Smad4 0.001 0.0401 0.1391
Entamoeba histolytica hypothetical protein 0.0043 0.2803 0.5
Brugia malayi MH1 domain containing protein 0.001 0.0401 0.0389
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.2177 0.2167
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.026 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0314 0.0611
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.1062 0.5
Brugia malayi hypothetical protein 0.0043 0.2803 0.2794
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.1062 0.5
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0401 0.1391
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0009 0.0314 0.1082
Echinococcus granulosus mixed lineage leukemia protein mll 0.0009 0.0314 0.1082
Brugia malayi Smad1 0.001 0.0401 0.0389
Loa Loa (eye worm) Smad1 0.001 0.0401 0.0389
Schistosoma mansoni cpg binding protein 0.0037 0.2318 0.4665
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.1062 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.1062 0.3761
Brugia malayi isocitrate dehydrogenase 0.0019 0.1062 0.1051
Schistosoma mansoni cpg binding protein 0.0035 0.2177 0.4379
Onchocerca volvulus 0.0035 0.2177 1
Echinococcus granulosus Smad4 0.001 0.0401 0.1391
Echinococcus granulosus smad 0.001 0.0401 0.1391
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.1062 0.3761
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.1062 0.3761
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0314 0.1082
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.026 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.4394 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0401 0.0785
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.1062 0.1051
Loa Loa (eye worm) hypothetical protein 0.0005 0.0087 0.0075
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.1062 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0401 0.0785
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.1062 0.2123
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.2803 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0054 0.0084
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0465 0.1623
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.2803 1
Brugia malayi MH1 domain containing protein 0.0005 0.0087 0.0075
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0401 0.1391
Entamoeba histolytica hypothetical protein 0.0043 0.2803 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.4955 1
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0456 0.0444
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0401 0.0389
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0401 0.0785
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.1062 0.3761
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0465 0.0454
Brugia malayi MH1 domain containing protein 0.0005 0.0087 0.0075
Echinococcus multilocularis smad 0.001 0.0401 0.1391
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.2803 0.5646
Schistosoma mansoni cpg binding protein 0.0037 0.2318 0.4665
Brugia malayi MH2 domain containing protein 0.001 0.0401 0.0389
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.026 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) 10.4179 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) = 14.1254 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of Nrf2 Activators. (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 SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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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