Detailed information for compound 1540821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 420.425 | Formula: C22H23F3N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1(C)Oc2c(C1)c(ccn2)c1cccc(c1)C(F)(F)F)NCC1CCOCC1
  • InChi: 1S/C22H23F3N2O3/c1-21(20(28)27-13-14-6-9-29-10-7-14)12-18-17(5-8-26-19(18)30-21)15-3-2-4-16(11-15)22(23,24)25/h2-5,8,11,14H,6-7,9-10,12-13H2,1H3,(H,27,28)
  • InChiKey: JPIMTAUNFNBCST-UHFFFAOYSA-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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Echinococcus multilocularis NADP dependent 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 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
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
Candida albicans cytosolic NADP-specific 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
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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Neospora caninum hypothetical protein 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 cruzi isocitrate dehydrogenase, 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
Trypanosoma brucei 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
Echinococcus multilocularis NADP dependent 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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
Toxoplasma gondii 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
Loa Loa (eye worm) isocitrate dehydrogenase 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
Plasmodium berghei 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
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 falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, 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 cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Loa Loa (eye worm) hypothetical protein 0.0182 0.3413 0.5532
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0167 0.3093 0.3856
Brugia malayi MIR domain containing protein 0.0033 0.0299 0.0299
Schistosoma mansoni hypothetical protein 0.0123 0.2167 0.2167
Brugia malayi Immunoglobulin I-set domain containing protein 0.0019 0.0004 0.0004
Echinococcus granulosus ryanodine receptor 44f 0.0403 0.8021 1
Brugia malayi hypothetical protein 0.0182 0.3413 0.3413
Schistosoma mansoni vesicular amine transporter 0.0019 0.0003 0.0003
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Leishmania major hypothetical protein, conserved 0.0122 0.2151 1
Schistosoma mansoni ryanodine receptor related 0.0498 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.018 0.3351 1
Schistosoma mansoni tyrosine kinase 0.0164 0.3026 0.3026
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0001 0.0001
Echinococcus granulosus aurora kinase A 0.0118 0.2059 0.2566
Brugia malayi serine/threonine-protein kinase 6 0.0118 0.2059 0.2059
Brugia malayi cation channel family protein 0.0213 0.4048 0.4048
Brugia malayi Protein kinase domain containing protein 0.01 0.1691 0.1691
Trichomonas vaginalis AGC family protein kinase 0.0118 0.2059 1
Loa Loa (eye worm) AUR protein kinase 0.0118 0.2059 0.3337
Echinococcus multilocularis aurora kinase A 0.0118 0.2059 0.2566
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0118 0.2059 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0061 0.0869 0.0869
Echinococcus multilocularis stromal cell derived factor 2 0.0033 0.0299 0.0372
Loa Loa (eye worm) ryanodine receptor 0.0186 0.3486 0.5651
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0152 0.2781 0.2781
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Schistosoma mansoni protein kinase 0.0118 0.2059 0.2059
Loa Loa (eye worm) hypothetical protein 0.0089 0.1454 0.2357
Loa Loa (eye worm) hypothetical protein 0.0091 0.1499 0.243
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2613 0.4235
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0057 0.0803 0.0803
Loa Loa (eye worm) hypothetical protein 0.006 0.0859 0.1393
Echinococcus granulosus geminin 0.0171 0.3163 0.3944
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0859 0.0859
Leishmania major protein kinase, putative 0.0118 0.2059 0.9571
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0462 0.0748
Schistosoma mansoni tyrosine kinase 0.031 0.6074 0.6074
Schistosoma mansoni tyrosine kinase 0.0167 0.3093 0.3093
Brugia malayi Furin-like cysteine rich region family protein 0.031 0.6074 0.6074
Schistosoma mansoni hypothetical protein 0.0171 0.3163 0.3163
Loa Loa (eye worm) AUR protein kinase 0.0118 0.2059 0.3337
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0001 0.0001
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.01 0.1691 0.2108
Schistosoma mansoni hypothetical protein 0.0041 0.0462 0.0462
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0118 0.2059 1
Trichomonas vaginalis AGC family protein kinase 0.0118 0.2059 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0118 0.2059 1
Loa Loa (eye worm) TK/INSR protein kinase 0.01 0.1691 0.2741
Loa Loa (eye worm) hypothetical protein 0.0061 0.0869 0.1408
Echinococcus granulosus insulin receptor 0.01 0.1691 0.2108
Brugia malayi MH2 domain containing protein 0.0144 0.2613 0.2613
Brugia malayi serine/threonine protein kinase 6 0.0118 0.2059 0.2059
Echinococcus multilocularis insulin receptor 0.01 0.1691 0.2108
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0118 0.2059 0.2566
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0019 0.0004 0.0007
Trichomonas vaginalis AGC family protein kinase 0.0118 0.2059 1
Echinococcus multilocularis epidermal growth factor receptor 0.0167 0.3093 0.3856
Echinococcus multilocularis ryanodine receptor 44f 0.0403 0.8021 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Echinococcus multilocularis ryanodine receptor 44f 0.0314 0.6169 0.7691
Entamoeba histolytica protein kinase , putative 0.0118 0.2059 1
Loa Loa (eye worm) hypothetical protein 0.0314 0.6169 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0462 0.0462
Entamoeba histolytica protein kinase, putative 0.0118 0.2059 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0095 0.1581 0.2562
Trichomonas vaginalis AGC family protein kinase 0.0118 0.2059 1
Echinococcus multilocularis geminin 0.0171 0.3163 0.3944
Schistosoma mansoni eyes absent homolog 0.0089 0.1454 0.1454
Onchocerca volvulus 0.0182 0.3413 1
Loa Loa (eye worm) ryanodine receptor 0.0118 0.2056 0.3333
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0859 0.1393
Echinococcus granulosus stromal cell derived factor 2 0.0033 0.0299 0.0372
Entamoeba histolytica protein kinase domain containing protein 0.0118 0.2059 1
Brugia malayi serine/threonine kinase 12 0.0118 0.2059 0.2059
Schistosoma mansoni tyrosine kinase 0.01 0.1691 0.1691
Loa Loa (eye worm) hypothetical protein 0.0089 0.1454 0.2357
Echinococcus multilocularis epidermal growth factor receptor 0.031 0.6074 0.7572
Schistosoma mansoni tyrosine kinase 0.0167 0.3093 0.3093
Schistosoma mansoni tyrosine kinase 0.0164 0.3026 0.3026
Toxoplasma gondii aurora kinase 0.0118 0.2059 1
Echinococcus granulosus epidermal growth factor receptor 0.031 0.6074 0.7572
Brugia malayi hypothetical protein 0.0089 0.1454 0.1454
Echinococcus multilocularis 0.0095 0.1596 0.199
Entamoeba histolytica protein kinase, putative 0.0118 0.2059 1
Schistosoma mansoni serine/threonine protein kinase 0.0118 0.2059 0.2059
Loa Loa (eye worm) MIR domain-containing protein 0.0033 0.0299 0.0484
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2613 0.4235
Echinococcus granulosus ryanodine receptor 44f 0.0314 0.6169 0.7691
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.018 0.3351 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.01 0.1691 0.2108
Loa Loa (eye worm) AUR protein kinase 0.0118 0.2059 0.3337
Trypanosoma brucei aurora B kinase 0.0118 0.2059 0.6142
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0118 0.2059 0.2566
Schistosoma mansoni tyrosine kinase 0.01 0.1691 0.1691
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0118 0.2059 1
Echinococcus granulosus epidermal growth factor receptor 0.0167 0.3093 0.3856
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0033 0.0299 0.0299
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0001 0.0001
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0001 0.0001
Loa Loa (eye worm) TK/EGFR protein kinase 0.031 0.6074 0.9845
Giardia lamblia Aurora kinase 0.0118 0.2059 0.5
Trypanosoma cruzi aurora B kinase, putative 0.0118 0.2059 0.6142
Brugia malayi isocitrate dehydrogenase 0.0019 0.0001 0.0001
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0001 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0859 0.0859
Schistosoma mansoni hypothetical protein 0.0171 0.3163 0.3163
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0118 0.2059 1
Schistosoma mansoni tyrosine kinase 0.0164 0.3026 0.3026

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 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) 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

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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