Detailed information for compound 1283009

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.381 | Formula: C21H20O5
  • H donors: 0 H acceptors: 1 LogP: 3.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c(c1)C1=CC(=O)C[C@@H](C1)c1ccc2c(c1)OCO2)OC
  • InChi: 1S/C21H20O5/c1-23-17-4-6-19(24-2)18(11-17)15-7-14(8-16(22)9-15)13-3-5-20-21(10-13)26-12-25-20/h3-6,9-11,14H,7-8,12H2,1-2H3/t14-/m1/s1
  • InChiKey: SZJLFLXZCFVDCU-CQSZACIVSA-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Trypanosoma brucei isocitrate dehydrogenase, 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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, 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 multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Toxoplasma gondii 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
Trypanosoma cruzi isocitrate dehydrogenase, putative 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
Trypanosoma congolense 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Brugia malayi Isocitrate dehydrogenase 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
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Candida albicans C terminus of cytosolic NADP-specific 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 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
Echinococcus multilocularis NADP dependent 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 brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein 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 knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. 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 vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
Loa Loa (eye worm) isocitrate dehydrogenase 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein 0.0275 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1431 0.1711 0.1711
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Schistosoma mansoni hypothetical protein 0.0624 0.0516 0.1404
Loa Loa (eye worm) hypothetical protein 0.0624 0.0516 0.2423
Leishmania major hypothetical protein, conserved 0.267 0.3545 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0807 0.0787 0.3696
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0275 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0532 0.038 0.1782
Trichomonas vaginalis PIKK family atypical protein kinase 0.0807 0.0787 0.3696
Leishmania major phosphatidylinositol 3-kinase, putative 0.1431 0.1711 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis conserved hypothetical protein 0.0899 0.0924 0.4337
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.1193 0.1359 0.3698
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0275 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Loa Loa (eye worm) hypothetical protein 0.0283 0.0011 0.0054
Loa Loa (eye worm) hypothetical protein 0.0283 0.0011 0.0054
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0807 0.0787 0.3696
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0807 0.0787 0.0787
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1431 0.1711 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0275 0 0.5
Entamoeba histolytica protein kinase rad3, putative 0.0807 0.0787 0.4601
Onchocerca volvulus 0.0275 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0899 0.0924 0.4337
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0807 0.0787 0.2142
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1431 0.1711 0.4656
Leishmania major phosphatidylinositol kinase related protein, putative 0.0662 0.0572 0.1613
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.1431 0.1711 0.8033
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0807 0.0787 0.2142
Toxoplasma gondii FATC domain-containing protein 0.1193 0.1359 0.7942
Loa Loa (eye worm) phosphatidylinositol 3 0.1714 0.213 1
Trypanosoma cruzi target of rapamycin kinase 3 0.1431 0.1711 0.4656
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0899 0.0924 0.4337
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0624 0.0516 0.0516
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.2758 0.3675 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.1193 0.1359 0.3698
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0899 0.0924 0.5399
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.2758 0.3675 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1431 0.1711 0.8033
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1431 0.1711 0.4656
Trypanosoma brucei target of rapamycin kinase 3, putative 0.1431 0.1711 0.8033
Echinococcus multilocularis serine protein kinase ATM 0.1193 0.1359 0.1359
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.7031 1 1
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.109 0.1206 0.705
Echinococcus granulosus serine protein kinase ATM 0.1193 0.1359 0.1359
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0662 0.0572 0.1556
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1431 0.1711 0.8033
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0275 0 0.5
Plasmodium falciparum phosphatidylinositol 3- and 4-kinase, putative 0.0275 0 0.5
Entamoeba histolytica hypothetical protein 0.1193 0.1359 0.7942
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.1714 0.213 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.2758 0.3675 1
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.2758 0.3675 0.3675
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0275 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0918 0.0951 0.4466
Trichomonas vaginalis conserved hypothetical protein 0.0624 0.0516 0.2423
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1431 0.1711 0.4656
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0918 0.0951 0.2589
Mycobacterium leprae conserved hypothetical protein 0.0275 0 0.5
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0807 0.0787 0.0787
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Plasmodium vivax hypothetical protein, conserved 0.0275 0 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.1431 0.1711 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1431 0.1711 0.4826
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0624 0.0516 0.0516
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0532 0.038 0.1782
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1193 0.1359 0.3698
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1431 0.1711 0.1711
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.1193 0.1359 0.638
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Loa Loa (eye worm) phosphatidylinositol 3 0.1431 0.1711 0.8033
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1431 0.1711 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0807 0.0787 0.3696
Schistosoma mansoni fkbp-rapamycin associated protein 0.0807 0.0787 0.2142
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0807 0.0787 0.3696
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1431 0.1711 0.4826
Loa Loa (eye worm) hypothetical protein 0.0807 0.0787 0.3696
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.2758 0.3675 0.3675
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Brugia malayi FAT domain containing protein 0.0624 0.0516 0.1404
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.1042 0.1042
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Trichomonas vaginalis PIKK family atypical protein kinase 0.0899 0.0924 0.4337
Onchocerca volvulus 0.0275 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1714 0.213 1
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0275 0 0.5
Leishmania major phosphatidylinositol 3-related kinase, putative 0.1714 0.213 0.6008
Giardia lamblia GTOR 0.1431 0.1711 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1431 0.1711 0.4656
Trichomonas vaginalis PIKK family atypical protein kinase 0.109 0.1206 0.5663
Plasmodium vivax phosphatidylinositol 3- and 4-kinase, putative 0.0275 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1431 0.1711 0.8033
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.1431 0.1711 0.4826
Trichomonas vaginalis PIKK family atypical protein kinase 0.0807 0.0787 0.3696
Trichomonas vaginalis PIKK family atypical protein kinase 0.1193 0.1359 0.638
Trypanosoma cruzi hypothetical protein, conserved 0.2395 0.3137 0.8538
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.2758 0.3675 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) 4.6109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3048 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) = 7.9433 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) 18.3564 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) 25.1189 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) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 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
Saccharomyces cerevisiae ChEMBL23
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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