Detailed information for compound 956327

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 710.636 | Formula: C28H42F3N6O10P
  • H donors: 7 H acceptors: 9 LogP: -0.18 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)N)NC(=O)CN(C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)CCC(=O)N)CCCC(F)(F)F)C
  • InChi: 1S/C28H42F3N6O10P/c1-16(2)13-21(25(33)41)35-24(40)15-37(12-4-11-28(29,30)31)27(43)20(9-10-23(32)39)36-26(42)22(34-17(3)38)14-18-5-7-19(8-6-18)47-48(44,45)46/h5-8,16,20-22H,4,9-15H2,1-3H3,(H2,32,39)(H2,33,41)(H,34,38)(H,35,40)(H,36,42)(H2,44,45,46)/t20-,21-,22-/m0/s1
  • InChiKey: LHOJMECKNGQDHQ-FKBYEOEOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni hypothetical protein 0.0048 0.1057 0.3151
Loa Loa (eye worm) Smad1 0.0025 0.0389 0.0389
Loa Loa (eye worm) TAR-binding protein 0.0129 0.3355 0.3355
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0129 0.3355 0.3355
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0033 0.0621 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.0389 0.1158
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0621 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0033 0.0621 0.185
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0033 0.0621 0.5
Schistosoma mansoni smad 0.0025 0.0389 0.1158
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0152 0.402 0.402
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3355 1
Brugia malayi Isocitrate dehydrogenase 0.0033 0.0621 0.0621
Loa Loa (eye worm) MH2 domain-containing protein 0.0362 1 1
Schistosoma mansoni hypothetical protein 0.0048 0.1057 0.3151
Echinococcus granulosus tar DNA binding protein 0.0129 0.3355 1
Brugia malayi RNA binding protein 0.0129 0.3355 0.3355
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.1158
Loa Loa (eye worm) hypothetical protein 0.0152 0.402 0.402
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0621 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.2649 0.2649
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.2649 0.2649
Echinococcus granulosus Smad4 0.0025 0.0389 0.1158
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.1158
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0177 0.474 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0152 0.402 0.402
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.0389 0.1158
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.0389 0.1158
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0621 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.1057 0.3151
Brugia malayi MH2 domain containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3355 1
Loa Loa (eye worm) RNA binding protein 0.0129 0.3355 0.3355
Loa Loa (eye worm) isocitrate dehydrogenase 0.0033 0.0621 0.0621
Echinococcus multilocularis tar DNA binding protein 0.0129 0.3355 1
Brugia malayi MH1 domain containing protein 0.0014 0.0075 0.0075
Schistosoma mansoni hypothetical protein 0.0048 0.1057 0.3151
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0621 0.185
Brugia malayi MH2 domain containing protein 0.0025 0.0389 0.0389
Brugia malayi Smad1 0.0025 0.0389 0.0389
Brugia malayi MH1 domain containing protein 0.0014 0.0075 0.0075
Brugia malayi isocitrate dehydrogenase 0.0033 0.0621 0.0621
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0621 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.2649 0.7894
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.1057 0.1057
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.0389 0.0389
Brugia malayi N-terminal motif family protein 0.0177 0.474 0.474
Brugia malayi Latrophilin receptor protein 2 0.0048 0.1057 0.1057
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3355 1
Echinococcus granulosus GPCR family 2 0.0048 0.1057 0.3151
Brugia malayi TAR-binding protein 0.0129 0.3355 0.3355
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0033 0.0621 0.185
Brugia malayi MH1 domain containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.0389 0.1158
Echinococcus multilocularis smad 0.0025 0.0389 0.1158
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0621 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.1057 0.3151
Brugia malayi Calcitonin receptor-like protein seb-1 0.0152 0.402 0.402
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.1057 0.3151
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3355 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0033 0.0621 0.185
Loa Loa (eye worm) hypothetical protein 0.0177 0.474 0.474
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0033 0.0621 0.185
Echinococcus multilocularis GPCR, family 2 0.0048 0.1057 0.3151
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.0389 0.1158
Echinococcus granulosus smad 0.0025 0.0389 0.1158
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0621 0.185
Brugia malayi MH1 domain containing protein 0.0025 0.0389 0.0389
Schistosoma mansoni smad1 5 8 and 0.0025 0.0389 0.1158
Loa Loa (eye worm) nuclear factor I 0.0014 0.0075 0.0075
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0033 0.0621 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.1057 0.1057
Schistosoma mansoni tar DNA-binding protein 0.0129 0.3355 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0033 0.0621 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0075 0.0075
Loa Loa (eye worm) transcription factor SMAD2 0.0362 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1057 0.1057
Schistosoma mansoni Smad4 0.0025 0.0389 0.1158
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0621 0.185
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0033 0.0621 0.5
Echinococcus multilocularis Smad4 0.0025 0.0389 0.1158
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.0389 0.0389
Brugia malayi RNA recognition motif domain containing protein 0.0129 0.3355 0.3355
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.1057 0.3151
Schistosoma mansoni hypothetical protein 0.0048 0.1057 0.3151

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23 uM Displacement of FITC-tagged NH-(CH2)4-CO-phospho-tyrosine-glutamine-glycine-leucine-serine-amide from Shc Src homology 2 domain by fluorescence anisotropy competition assay ChEMBL. 19226165

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

1 literature reference was collected for this gene.

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