Detailed information for compound 1455238

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.404 | Formula: C23H20O2
  • H donors: 0 H acceptors: 1 LogP: 4.68 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)[C@H]1CC(=O)C=C(C1)c1ccc2c(c1)cccc2
  • InChi: 1S/C23H20O2/c1-25-23-10-8-17(9-11-23)20-13-21(15-22(24)14-20)19-7-6-16-4-2-3-5-18(16)12-19/h2-12,15,20H,13-14H2,1H3/t20-/m1/s1
  • InChiKey: LLHKZFBFXLRKRW-HXUWFJFHSA-N  


Substructure search Similarity search

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 isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase 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
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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
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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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 berghei isocitrate dehydrogenase [NADP], mitochondrial, 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
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis 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
Leishmania mexicana 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
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
Brugia malayi hypothetical protein 0.0041 0.0125 0.0327
Loa Loa (eye worm) hypothetical protein 0.0365 0.353 0.9193
Brugia malayi PAS domain containing protein 0.0041 0.0125 0.0327
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0041 0.0125 0.5964
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.021 1
Mycobacterium leprae Possible regulatory protein 0.0041 0.0125 0.5
Trichomonas vaginalis adenylate cyclase, type VII, putative 0.0041 0.0125 1
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.021 1
Trichomonas vaginalis adenylate cyclase, putative 0.0041 0.0125 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0041 0.0125 0.5964
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0394 0.384 1
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0041 0.0125 0.0125
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0041 0.0125 0.5964
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0125 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0041 0.0125 0.5964
Trichomonas vaginalis guanylate cyclase, putative 0.0041 0.0125 1
Trichomonas vaginalis soluble guanylate cyclase gcy, putative 0.0041 0.0125 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0125 0.0327
Leishmania major protein kinase, putative 0.0041 0.0125 0.5964
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0125 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0041 0.0125 0.5964
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0394 0.384 1
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0394 0.384 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.353 0.9193
Loa Loa (eye worm) hypothetical protein 0.0394 0.384 1
Giardia lamblia Hypothetical protein 0.0029 0 0.5
Brugia malayi hypothetical protein 0.0182 0.1611 0.4196
Brugia malayi hypothetical protein 0.0049 0.021 0.0548
Onchocerca volvulus 0.0182 0.1611 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0041 0.0125 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.021 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0041 0.0125 0.0125
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0041 0.0125 0.5964
Giardia lamblia hypothetical protein 0.0029 0 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.021 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.353 0.9193
Trichomonas vaginalis guanylate cyclase, putative 0.0041 0.0125 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0041 0.0125 0.0327
Loa Loa (eye worm) hypothetical protein 0.0049 0.021 0.0548
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0041 0.0125 0.0327
Schistosoma mansoni single-minded 0.0041 0.0125 0.0327
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0041 0.0125 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.021 1
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.021 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0125 0.0327
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0041 0.0125 1
Trichomonas vaginalis adenylate and guanylate cyclases, putative 0.0041 0.0125 1
Brugia malayi hypothetical protein 0.0032 0.0026 0.0067
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0041 0.0125 0.5964
Leishmania major hypothetical protein, conserved 0.0049 0.021 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0041 0.0125 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0041 0.0125 0.5
Leishmania major protein kinase, putative 0.0041 0.0125 0.5964
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0125 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.1611 0.4196
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0029 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.021 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) 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) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 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) 28.1838 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) 29.0929 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae 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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