Detailed information for compound 1709922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 424.539 | Formula: C21H20N4O2S2
  • H donors: 2 H acceptors: 3 LogP: 4.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cc1ccc(cc1)Nc1nc(NCc2cccs2)nc2c1scc2
  • InChi: 1S/C21H20N4O2S2/c1-2-27-18(26)12-14-5-7-15(8-6-14)23-20-19-17(9-11-29-19)24-21(25-20)22-13-16-4-3-10-28-16/h3-11H,2,12-13H2,1H3,(H2,22,23,24,25)
  • InChiKey: RBXWOSBCJXXKBH-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

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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis 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
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase 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 Isocitrate dehydrogenase-like protein, related 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
Brugia malayi 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
Plasmodium berghei 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
Schistosoma mansoni NADP-specific 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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 N terminus of cytosolic NADP-specific 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
Brugia malayi 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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 multilocularis isocitrate dehydrogenase 2 (NADP+) 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
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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
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
Toxoplasma gondii 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Loa Loa (eye worm) 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1441 0.4207
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0784 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0692 0.202
Schistosoma mansoni hypothetical protein 0.0033 0.0692 0.202
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0784 0.2287
Loa Loa (eye worm) hypothetical protein 0.0035 0.0784 0.2287
Toxoplasma gondii ABC1 family protein 0.0035 0.0784 1
Brugia malayi RNA binding protein 0.0062 0.2082 0.6078
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.2082 0.6078
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.009 0.3426 1
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0784 0.0784
Mycobacterium tuberculosis Conserved protein 0.0035 0.0784 0.0784
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.009 0.3426 1
Leishmania major hypothetical protein, conserved 0.0035 0.0784 0.2287
Giardia lamblia Hypothetical protein 0.009 0.3426 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0784 0.2287
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0784 0.2287
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0784 0.2287
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0784 0.0784
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0784 0.2287
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2082 0.6078
Mycobacterium ulcerans hypothetical protein 0.0035 0.0784 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0784 0.2287
Brugia malayi CAAX amino terminal protease family protein 0.009 0.3426 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2082 0.6078
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0784 0.2287
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.009 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0784 0.2287
Mycobacterium tuberculosis Conserved protein 0.0035 0.0784 0.0784
Echinococcus granulosus tar DNA binding protein 0.0062 0.2082 0.6078
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1441 0.4207
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2082 0.6078
Loa Loa (eye worm) hypothetical protein 0.0035 0.0784 0.2287
Brugia malayi beta-lactamase family protein 0.0035 0.0784 0.2287
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0784 0.2287
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0784 0.0784
Mycobacterium ulcerans lipase LipD 0.0035 0.0784 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2082 0.6078
Loa Loa (eye worm) hypothetical protein 0.0033 0.0692 0.202
Loa Loa (eye worm) hypothetical protein 0.0035 0.0784 0.2287
Loa Loa (eye worm) hypothetical protein 0.009 0.3426 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1441 0.4207
Schistosoma mansoni tar DNA-binding protein 0.0062 0.2082 0.6078
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.009 0.3426 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.2082 0.6078
Loa Loa (eye worm) TAR-binding protein 0.0062 0.2082 0.6078
Loa Loa (eye worm) beta-lactamase 0.0035 0.0784 0.2287
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0784 1
Mycobacterium tuberculosis Conserved protein 0.0035 0.0784 0.0784
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0784 0.2287
Brugia malayi beta-lactamase 0.0035 0.0784 0.2287
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0784 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.009 0.3426 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0784 0.0784
Echinococcus multilocularis CAAX prenyl protease 2 0.009 0.3426 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.009 0.3426 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0784 0.2287
Brugia malayi beta-lactamase family protein 0.0035 0.0784 0.2287
Echinococcus granulosus CAAX prenyl protease 2 0.009 0.3426 1
Brugia malayi TAR-binding protein 0.0062 0.2082 0.6078
Onchocerca volvulus 0.0035 0.0784 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1441 0.4207
Loa Loa (eye worm) RNA binding protein 0.0062 0.2082 0.6078
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0784 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0784 0.2287
Entamoeba histolytica CAAX prenyl protease family 0.009 0.3426 0.5
Onchocerca volvulus 0.0035 0.0784 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0784 0.0784
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0784 0.0784
Mycobacterium leprae Probable lipase LipE 0.0035 0.0784 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0784 0.0784
Mycobacterium ulcerans beta-lactamase 0.0035 0.0784 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Onchocerca volvulus 0.0035 0.0784 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.2082 0.6078
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.009 0.3426 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.3601 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 of alpha-syn Inhibitors. (Class of assay: confirmatory) 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) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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