Detailed information for compound 1963706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.959 | Formula: C26H25ClFN5O4
  • H donors: 3 H acceptors: 3 LogP: 3.3 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCOc1ccc2c(c1)c(NC(=O)N1[C@@H]3C[C@@H]3C[C@H]1C(=O)NCc1cccc(c1F)Cl)cn2C(=O)N
  • InChi: 1S/C26H25ClFN5O4/c1-2-8-37-16-6-7-20-17(11-16)19(13-32(20)25(29)35)31-26(36)33-21-9-15(21)10-22(33)24(34)30-12-14-4-3-5-18(27)23(14)28/h2-7,11,13,15,21-22H,1,8-10,12H2,(H2,29,35)(H,30,34)(H,31,36)/t15-,21-,22+/m1/s1
  • InChiKey: LVYDVXIXWGJGQL-RTOPAQNCSA-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 complement factor D (adipsin) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein complement factor D (adipsin) 253 aa 280 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0028 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0028 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0028 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0028 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0028 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0028 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0028 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0028 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0028 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0028 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0028 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0028 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0028 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0028 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0028 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0028 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0028 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0028 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0028 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0028 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0028 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0028 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0028 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0028 0.5 0.5
Brugia malayi steroid hormone receptor 0.0028 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0028 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0028 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0028 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0028 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0028 0.5 0.5
Onchocerca volvulus 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0028 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0028 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0028 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0028 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0028 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0028 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0028 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0028 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0028 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0028 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0028 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0028 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0028 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0028 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0028 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0028 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0028 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM BindingDB_Patents: In Vitro Assay. Recombinant human factor D (expressed in E. coli and purified using standard methods) at 10 nM concentration is incubated with test compound at various concentrations for 1 hour at room temperature in 0.1 M Hepes buffer, pH 7.5, containing 1 mM MgCl2, 1 M NaCl and 0.05% CHAPS. A synthetic substrate Z-Lys-thiobenzyl and 2,4-dinitrobenzenesulfonyl-fluoresceine are added to final concentrations of 200 µM and 25 µM, respectively. The increase in fluorescence is recorded at excitation of 485 nm and emission at 535 nm in a microplate spectrofluorimeter. IC50 values are calculated from percentage of inhibition of complement factor D-activity as a function of test compound concentration. 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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