Detailed information for compound 1550011

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 603.626 | Formula: C27H33F4N3O6S
  • H donors: 2 H acceptors: 5 LogP: 3.2 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](N1C[C@H](C)[C@@H](Oc2c(CC1=O)cc(cc2)NC(=O)CCC(F)(F)F)CN(S(=O)(=O)c1ccc(cc1)F)C)C
  • InChi: 1S/C27H33F4N3O6S/c1-17-14-34(18(2)16-35)26(37)13-19-12-21(32-25(36)10-11-27(29,30)31)6-9-23(19)40-24(17)15-33(3)41(38,39)22-7-4-20(28)5-8-22/h4-9,12,17-18,24,35H,10-11,13-16H2,1-3H3,(H,32,36)/t17-,18-,24-/m0/s1
  • InChiKey: RYKKAULOJFSOPH-XFAGBWLFSA-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 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
Homo sapiens ubiquitin specific peptidase 1 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 geminin, DNA replication inhibitor 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 [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 granulosus NADP dependent 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
Brugia malayi 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 2 (NADP+) 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
Leishmania donovani 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 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
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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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, 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
Candida albicans C terminus of cytosolic NADP-specific 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
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
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
Echinococcus multilocularis NADP dependent 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii 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
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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
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
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
Loa Loa (eye worm) 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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
Trypanosoma brucei heat shock protein 90, putative 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Giardia lamblia Grp94/Hsp90 0.0902 0.8464 0.8235
Trypanosoma brucei heat shock protein 84, putative 0.0967 0.9115 0.8983
Toxoplasma gondii heat shock protein HSP90 0.1055 1 1
Echinococcus granulosus heat shock protein 90 0.0866 0.81 0.7817
Trichomonas vaginalis heat shock protein, putative 0.0507 0.4492 0.3673
Leishmania major heat shock protein 83-1 0.1055 1 1
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Toxoplasma gondii heat shock protein 75, putative 0.0967 0.9115 0.8983
Loa Loa (eye worm) hypothetical protein 0.0365 0.3064 0.3064
Plasmodium vivax heat shock protein 86, putative 0.1055 1 1
Entamoeba histolytica heat shock protein 90, putative 0.1055 1 1
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Echinococcus granulosus geminin 0.0205 0.1452 0.018
Leishmania major heat shock protein 83-1 0.1055 1 1
Chlamydia trachomatis DNA gyrase subunit B 0.0189 0.1295 0.5
Leishmania major heat shock protein 83-1 0.1055 1 1
Echinococcus multilocularis heat shock protein 90 0.1055 1 1
Trichomonas vaginalis endoplasmin, putative 0.0696 0.6393 0.5856
Echinococcus granulosus heat shock protein 0.1055 1 1
Echinococcus multilocularis endoplasmin 0.0902 0.8464 0.8235
Plasmodium falciparum endoplasmin, putative 0.0696 0.6393 0.5856
Plasmodium falciparum heat shock protein 90, putative 0.0931 0.8751 0.8565
Echinococcus multilocularis heat shock protein 90 0.0866 0.81 0.7817
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0967 0.9115 1
Loa Loa (eye worm) heat shock protein 90 0.1055 1 1
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Trypanosoma brucei heat shock protein 90, putative 0.1055 1 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0902 0.8464 0.8235
Loa Loa (eye worm) TOPoisomerase family member 0.0189 0.1295 0.1295
Plasmodium falciparum heat shock protein 90, putative 0.0543 0.4857 0.4091
Leishmania major heat shock protein 83-1 0.1055 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0548 0.4902 0.4144
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Toxoplasma gondii heat shock protein 90, putative 0.1055 1 1
Loa Loa (eye worm) endoplasmin 0.1055 1 1
Plasmodium vivax endoplasmin, putative 0.1055 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.1295 0.1295
Plasmodium falciparum heat shock protein 90 0.1055 1 1
Echinococcus multilocularis geminin 0.0205 0.1452 0.018
Leishmania major heat shock protein 83-1 0.1055 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.1295 0.1295
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0902 0.8464 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0189 0.1295 0.5
Brugia malayi hypothetical protein 0.0365 0.3064 0.3064
Trypanosoma cruzi heat shock protein, putative 0.0967 0.9115 0.8983
Echinococcus multilocularis heat shock protein 0.1055 1 1
Entamoeba histolytica heat shock protein 90, putative 0.1055 1 1
Schistosoma mansoni heat shock protein 0.1055 1 1
Plasmodium vivax heat shock protein, putative 0.0543 0.4857 0.4091
Leishmania major heat shock protein 83-1 0.1055 1 1
Trypanosoma cruzi Heat shock protein 83, putative 0.1055 1 1
Trichomonas vaginalis heat shock protein, putative 0.0866 0.81 0.7817
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0189 0.1295 0.1295
Trichomonas vaginalis heat shock protein, putative 0.1055 1 1
Trichomonas vaginalis heat shock protein, putative 0.0696 0.6393 0.5856
Schistosoma mansoni heat shock protein 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Trichomonas vaginalis heat shock protein, putative 0.0902 0.8464 0.8235
Trypanosoma cruzi heat shock protein 85, putative 0.1055 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1452 0.018
Schistosoma mansoni endoplasmin 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Brugia malayi Probable DNA topoisomerase II 0.0189 0.1295 0.1295
Toxoplasma gondii Hsp90 domain-containing protein 0.0543 0.4857 0.4091
Treponema pallidum heat shock protein 90 0.0902 0.8464 1
Loa Loa (eye worm) heat shock protein 75 0.0967 0.9115 0.9115
Schistosoma mansoni heat shock protein 0.0967 0.9115 0.8983
Trypanosoma cruzi heat shock protein 85, putative 0.1055 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1452 0.018
Mycobacterium ulcerans heat shock protein 90 0.0902 0.8464 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0967 0.9115 0.8983
Plasmodium vivax heat shock protein 90, putative 0.0967 0.9115 0.8983
Loa Loa (eye worm) hypothetical protein 0.0189 0.1295 0.1295
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0967 0.9115 0.8983
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0902 0.8464 1
Leishmania major heat shock protein, putative 0.0967 0.9115 0.8983
Trypanosoma cruzi heat shock protein 90, putative 0.0866 0.81 0.7817
Leishmania major heat shock protein 83-1 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1055 1 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0189 0.1295 0.1295
Chlamydia trachomatis DNA gyrase subunit B 0.0189 0.1295 0.5
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0902 0.8464 1
Entamoeba histolytica 90 kDa heat shock protein, putative 0.0543 0.4857 0.4091
Brugia malayi heat shock protein 90 0.1055 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0866 0.81 0.7817
Giardia lamblia Heat shock protein HSP 90-alpha 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Brugia malayi Hsp90 protein 0.0967 0.9115 0.9115
Onchocerca volvulus 0.0365 0.3064 0.2262
Trypanosoma brucei Heat shock protein 83, putative 0.1055 1 1
Leishmania major heat shock protein 83-1 0.1055 1 1
Echinococcus granulosus endoplasmin 0.0902 0.8464 0.8235
Echinococcus granulosus heat shock protein 90 0.1055 1 1
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Brugia malayi kinase, mitochondrial precursor 0.0189 0.1295 0.1295
Giardia lamblia Heat shock protein HSP 90-alpha 0.0866 0.81 0.7817
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0866 0.81 0.7817
Leishmania major heat shock protein 83-1 0.1055 1 1
Trichomonas vaginalis heat shock protein, putative 0.0902 0.8464 0.8235
Trypanosoma brucei heat shock protein, putative 0.1055 1 1
Schistosoma mansoni endoplasmin 0.1055 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0387 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.8976 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) 12.5168 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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