Detailed information for compound 1634686

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.457 | Formula: C24H23N3O4
  • H donors: 2 H acceptors: 3 LogP: 3.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)C1(C)Oc2c(C1)c(ccn2)c1cccc(c1)NC(=O)C
  • InChi: 1S/C24H23N3O4/c1-15(28)26-18-6-4-5-16(13-18)20-11-12-25-22-21(20)14-24(2,31-22)23(29)27-17-7-9-19(30-3)10-8-17/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)
  • InChiKey: IGJNVMLDMQELPO-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 ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii 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
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
Plasmodium vivax 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
Trypanosoma cruzi 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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 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
Trypanosoma brucei gambiense 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
Candida albicans Mitochondrial 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
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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Plasmodium berghei 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii 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
Echinococcus granulosus 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
Trypanosoma brucei 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
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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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 multilocularis 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
Brugia malayi 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
Trypanosoma congolense 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
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
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0052 0.008
Brugia malayi hypothetical protein 0.0233 0.0521 0.0808
Brugia malayi Kelch motif family protein 0.0053 0.0032 0.005
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0799 0.2058 0.4174
Echinococcus multilocularis integrin beta 2 0.0259 0.0591 0.1182
Brugia malayi hypothetical protein 0.0053 0.0032 0.005
Loa Loa (eye worm) hypothetical protein 0.1828 0.485 0.485
Brugia malayi Integrin beta pat-3 precursor 0.0349 0.0836 0.1297
Schistosoma mansoni integrin alpha-ps 0.0564 0.1419 0.2201
Schistosoma mansoni hypothetical protein 0.0519 0.1298 0.2013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0011 0.0017
Echinococcus multilocularis integrin alpha ps 0.1083 0.2829 0.5745
Loa Loa (eye worm) hypothetical protein 0.0233 0.0521 0.0521
Brugia malayi Integrin alpha cytoplasmic region family protein 0.1828 0.485 0.7522
Schistosoma mansoni integrin alpha 0.2416 0.6448 1
Echinococcus granulosus neuropeptide s receptor 0.0456 0.1126 0.2273
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0052 0.0052
Echinococcus granulosus integrin beta 2 0.0259 0.0591 0.1182
Brugia malayi hypothetical protein 0.0365 0.0879 0.1363
Loa Loa (eye worm) hypothetical protein 0.0053 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.1333 0.3507 0.3507
Loa Loa (eye worm) hypothetical protein 0.0564 0.1419 0.1419
Echinococcus multilocularis integrin alpha 3 0.1852 0.4917 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0052 0.008
Echinococcus multilocularis neuropeptide receptor A26 0.0456 0.1126 0.2273
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0017 0.0027
Loa Loa (eye worm) hypothetical protein 0.0365 0.0879 0.0879
Loa Loa (eye worm) hypothetical protein 0.0519 0.1298 0.1298
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.0521 0.104
Echinococcus granulosus neuropeptide receptor A26 0.0456 0.1126 0.2273
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0011 0.0017
Echinococcus multilocularis integrin alpha ps 0.1083 0.2829 0.5745
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0053 0.0032 0.0032
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0011 0.0011
Echinococcus granulosus integrin alpha ps 0.0519 0.1298 0.2624
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0011 0.0017
Schistosoma mansoni integrin beta subunit 0.0206 0.0446 0.0692
Schistosoma mansoni survival motor neuron protein 0.0048 0.0017 0.0027
Schistosoma mansoni hypothetical protein 0.0048 0.0017 0.0027
Schistosoma mansoni integrin alpha-ps 0.1083 0.2829 0.4387
Brugia malayi Integrin alpha pat-2 precursor 0.2416 0.6448 1
Echinococcus granulosus integrin alpha ps 0.1083 0.2829 0.5745
Echinococcus multilocularis integrin alpha ps 0.0519 0.1298 0.2624
Loa Loa (eye worm) integrin beta-2 0.0349 0.0836 0.0836
Onchocerca volvulus 0.0365 0.0879 1
Echinococcus multilocularis neuropeptide s receptor 0.0456 0.1126 0.2273
Loa Loa (eye worm) hypothetical protein 0.1897 0.5038 0.5038
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.0521 0.104
Loa Loa (eye worm) hypothetical protein 0.006 0.0052 0.0052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0011 0.0017
Echinococcus granulosus integrin alpha 3 0.1852 0.4917 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.92 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) 1.122 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.768 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.2258 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8022 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) 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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