Detailed information for compound 1535429

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.431 | Formula: C24H21F3N2O2
  • H donors: 1 H acceptors: 2 LogP: 5.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1(C)Oc2c(C1)c(ccn2)c1cccc(c1)C(F)(F)F)NCCc1ccccc1
  • InChi: 1S/C24H21F3N2O2/c1-23(22(30)29-12-10-16-6-3-2-4-7-16)15-20-19(11-13-28-21(20)31-23)17-8-5-9-18(14-17)24(25,26)27/h2-9,11,13-14H,10,12,15H2,1H3,(H,29,30)
  • InChiKey: IYQKESGILFLNLO-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Leishmania donovani 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
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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
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
Trypanosoma cruzi 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
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, 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 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
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 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
Loa Loa (eye worm) 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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 vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
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
Candida albicans C terminus of 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
Echinococcus multilocularis 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus para nitrobenzyl esterase 0.0026 0.0399 0.0493
Brugia malayi Carboxylesterase family protein 0.0026 0.0399 0.0399
Loa Loa (eye worm) carboxylesterase 0.0026 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.0399
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0695 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0026 0.0399 1
Brugia malayi Carboxylesterase family protein 0.0152 0.8107 0.8107
Echinococcus multilocularis para nitrobenzyl esterase 0.0026 0.0399 0.0493
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.0399
Echinococcus multilocularis acetylcholinesterase 0.0152 0.8107 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2517 0.2517
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0695 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0695 0.0695
Schistosoma mansoni BC026374 protein (S09 family) 0.0026 0.0399 0.0493
Trichomonas vaginalis spcc417.12 protein, putative 0.0026 0.0399 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0026 0.0399 0.0493
Loa Loa (eye worm) hypothetical protein 0.0152 0.8107 0.8107
Echinococcus granulosus acetylcholinesterase 0.0152 0.8107 1
Brugia malayi hypothetical protein 0.002 0.0035 0.0035
Mycobacterium ulcerans carboxylesterase, LipT 0.0026 0.0399 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1351 0.1351
Loa Loa (eye worm) hypothetical protein 0.006 0.2517 0.2517
Echinococcus multilocularis acetylcholinesterase 0.0152 0.8107 1
Schistosoma mansoni acetylcholinesterase 0.0026 0.0399 0.0493
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Echinococcus granulosus carboxylesterase 5A 0.0152 0.8107 1
Brugia malayi Carboxylesterase family protein 0.0026 0.0399 0.0399
Brugia malayi hypothetical protein 0.0026 0.0399 0.0399
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0152 0.8107 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0399 0.0493
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0695 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0026 0.0399 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0695 1
Loa Loa (eye worm) carboxylesterase 0.0152 0.8107 0.8107
Leishmania major hypothetical protein, conserved 0.003 0.0695 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.8107 0.8107
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1351 0.1351
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2517 0.2517
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0695 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0399 0.0493
Schistosoma mansoni gliotactin 0.0026 0.0399 0.0493
Brugia malayi Carboxylesterase family protein 0.0152 0.8107 0.8107
Echinococcus granulosus BC026374 protein S09 family 0.0026 0.0399 0.0493
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.0399
Brugia malayi hypothetical protein 0.003 0.0695 0.0695
Schistosoma mansoni hypothetical protein 0.0041 0.1351 0.1666
Onchocerca volvulus 0.0182 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.0399
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0026 0.0399 0.0493
Brugia malayi Carboxylesterase family protein 0.0026 0.0399 0.0399
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2517 0.2517
Schistosoma mansoni neuroligin 3 (S09 family) 0.0026 0.0399 0.0493
Echinococcus multilocularis neuroligin 0.0026 0.0399 0.0493
Loa Loa (eye worm) carboxylesterase 0.0026 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.0399
Echinococcus multilocularis carboxylesterase 5A 0.0152 0.8107 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0152 0.8107 0.8107
Loa Loa (eye worm) hypothetical protein 0.0026 0.0399 0.0399
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0026 0.0399 1
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0695 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0026 0.0399 0.0493
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0026 0.0399 0.0493
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0026 0.0399 0.5
Echinococcus granulosus neuroligin 0.0026 0.0399 0.0493
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0695 1
Echinococcus granulosus acetylcholinesterase 0.0152 0.8107 1
Brugia malayi Carboxylesterase family protein 0.0026 0.0399 0.0399

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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