Detailed information for compound 1221422

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.807 | Formula: C18H19ClN2O4
  • H donors: 3 H acceptors: 3 LogP: 3.85 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NNC(=O)c1ccccc1O)CCCOc1ccc(cc1C)Cl
  • InChi: 1S/C18H19ClN2O4/c1-12-11-13(19)8-9-16(12)25-10-4-7-17(23)20-21-18(24)14-5-2-3-6-15(14)22/h2-3,5-6,8-9,11,22H,4,7,10H2,1H3,(H,20,23)(H,21,24)
  • InChiKey: UFJXDKRSGSGMCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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 major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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 N terminus of cytosolic NADP-specific 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
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
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
Toxoplasma gondii 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
Echinococcus granulosus NADP dependent 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
Trypanosoma brucei 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Trypanosoma cruzi 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 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative 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 cruzi isocitrate dehydrogenase, 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
Candida albicans Mitochondrial NADP-specific 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
Schistosoma mansoni 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
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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 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
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. 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
Echinococcus granulosus diphosphomevalonate decarboxylase 0.0194 1 1
Echinococcus multilocularis diphosphomevalonate decarboxylase 0.0194 1 1
Giardia lamblia Diphosphomevalonate decarboxylase 0.0194 1 1
Leishmania major galactokinase-like protein 0.0089 0.3273 0.3273
Trichomonas vaginalis diphosphomevalonate decarboxylase, putative 0.0194 1 1
Trypanosoma cruzi mevalonate kinase, putative 0.0089 0.3273 0.3273
Loa Loa (eye worm) galactokinase 0.0089 0.3273 0.4311
Schistosoma mansoni diphosphomevalonate decarboxylase 0.0194 1 1
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0089 0.3273 0.5
Trypanosoma cruzi galactokinase, putative 0.0089 0.3273 0.3273
Trypanosoma cruzi galactokinase, putative 0.0089 0.3273 0.3273
Trypanosoma brucei mevalonate-diphosphate decarboxylase 0.0194 1 1
Leishmania major phosphomevalonate kinase protein, putative 0.0089 0.3273 0.3273
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0089 0.3273 1
Mycobacterium ulcerans diphosphomevalonate decarboxylase 0.0194 1 1
Trichomonas vaginalis galactokinase, putative 0.0051 0.0864 0.0864
Trypanosoma brucei homoserine kinase 0.0089 0.3273 0.3273
Trypanosoma cruzi fucose kinase, putative 0.0051 0.0864 0.0864
Leishmania major homoserine kinase, putative 0.0089 0.3273 0.3273
Trypanosoma brucei mevalonate diphosphate decarboxylase 0.0194 1 1
Leishmania major mevalonate kinase, putative 0.0089 0.3273 0.3273
Trypanosoma cruzi galactokinase, putative 0.0051 0.0864 0.0864
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0089 0.3273 1
Trichomonas vaginalis galactokinase, putative 0.0089 0.3273 0.3273
Trypanosoma cruzi fucose kinase, putative 0.0051 0.0864 0.0864
Leishmania major mevalonate-diphosphate decarboxylase, putative 0.0194 1 1
Chlamydia trachomatis 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0038 0 0.5
Entamoeba histolytica galactokinase, putative 0.0089 0.3273 0.5
Trichomonas vaginalis galactokinase, putative 0.0089 0.3273 0.3273
Treponema pallidum hypothetical protein 0.0089 0.3273 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.3273 0.4311
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0194 1 1
Loa Loa (eye worm) diphosphomevalonate decarboxylase 0.0156 0.7592 1
Trypanosoma cruzi galactokinase-like protein, putative 0.0051 0.0864 0.0864
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0089 0.3273 0.3273
Trichomonas vaginalis galactokinase, putative 0.0089 0.3273 0.3273
Trypanosoma cruzi homoserine kinase 0.0089 0.3273 0.3273
Onchocerca volvulus 0.0194 1 0.5
Toxoplasma gondii GHMP kinase, putative 0.0089 0.3273 0.5
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0089 0.3273 0.5
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0194 1 1
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0089 0.3273 1
Trypanosoma cruzi homoserine kinase 0.0089 0.3273 0.3273
Trypanosoma brucei mevalonate kinase, putative 0.0089 0.3273 0.3273
Loa Loa (eye worm) hypothetical protein 0.0156 0.7592 1
Trichomonas vaginalis galactokinase, putative 0.0089 0.3273 0.3273

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 118.549 uM PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 118.549 uM PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.1735 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) 5.8584 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) 23.0999 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.