Detailed information for compound 1358512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.531 | Formula: C23H23FN6O3S
  • H donors: 1 H acceptors: 7 LogP: 3.19 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)Cn1nnc2c1nc(nc2O)C1CCN(CC1)S(=O)(=O)c1ccccc1F
  • InChi: 1S/C23H23FN6O3S/c1-15-6-8-16(9-7-15)14-30-22-20(27-28-30)23(31)26-21(25-22)17-10-12-29(13-11-17)34(32,33)19-5-3-2-4-18(19)24/h2-9,17H,10-14H2,1H3,(H,25,26,31)
  • InChiKey: ZKMZNWQIORKQFN-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
Influenza A virus Nonstructural protein 1 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
Echinococcus granulosus 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
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 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
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
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
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
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
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, 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
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
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
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
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
Echinococcus multilocularis NADP dependent 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 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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1121 0.3864 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.2872 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0056 0.0056
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1121 0.3864 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2872 1 1
Loa Loa (eye worm) beta-lactamase 0.0035 0.0056 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1121 0.3864 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0056 0.0056
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.2872 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0056 0.0145
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0056 0.0056
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0056 0.0056
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.2872 1 1
Onchocerca volvulus 0.0035 0.0056 0.5
Brugia malayi beta-lactamase family protein 0.0035 0.0056 0.0056
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0056 0.0056
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0056 0.0056
Brugia malayi Zinc finger, C2H2 type family protein 0.1121 0.3864 0.3864
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2872 1 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0056 0.0056
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0789 0.2699 0.6984
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.2872 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 1
Leishmania major hypothetical protein, conserved 0.0035 0.0056 0.0056
Onchocerca volvulus 0.0035 0.0056 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.2872 1 1
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0056 0.0056
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0056 0.0056
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0056 0.0056
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.2872 1 0.5
Brugia malayi beta-lactamase 0.0035 0.0056 0.0056
Plasmodium falciparum dihydroorotate dehydrogenase 0.2872 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.2872 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1121 0.3864 1
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0056 0.0056
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0056 1
Leishmania major dihydroorotate dehydrogenase 0.2872 1 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.1121 0.3864 0.5
Mycobacterium tuberculosis Conserved protein 0.0035 0.0056 0.0056
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1121 0.3864 0.3864
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.0718 0.0718
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.1121 0.3864 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0056 0.0145
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.2872 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0056 0.0056
Brugia malayi beta-lactamase family protein 0.0035 0.0056 0.0056
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1121 0.3864 1
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0056 0.0056
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.1121 0.3864 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1121 0.3864 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0056 0.0056
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.1121 0.3864 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.2872 1 1
Toxoplasma gondii ABC1 family protein 0.0035 0.0056 0.0056
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.2872 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.1121 0.3864 1
Onchocerca volvulus 0.0035 0.0056 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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