Detailed information for compound 1964184

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.952 | Formula: C26H26ClF2N3O5
  • H donors: 1 H acceptors: 3 LogP: 2.99 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1[C@@H](F)CN([C@@H]1C(=O)NCc1cccc(c1F)Cl)C(=O)Cn1cc(c2c1cc(OC)cc2)C(=O)C
  • InChi: 1S/C26H26ClF2N3O5/c1-14(33)18-11-31(21-9-16(36-2)7-8-17(18)21)13-22(34)32-12-20(28)25(37-3)24(32)26(35)30-10-15-5-4-6-19(27)23(15)29/h4-9,11,20,24-25H,10,12-13H2,1-3H3,(H,30,35)/t20-,24-,25+/m0/s1
  • InChiKey: JLXKPVSUIWXGRH-KSNOWIBYSA-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 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
Onchocerca volvulus 0.0053 0.0805 1
Brugia malayi PDZ domain containing protein 0.0093 0.2638 1
Loa Loa (eye worm) guanylate kinase 0.0043 0.0338 0.1281
Plasmodium falciparum guanylate kinase 0.0036 0 0.5
Trichomonas vaginalis sap-102, putative 0.0036 0 0.5
Echinococcus granulosus membrane associated guanylate kinase, WW and PDZ 0.0091 0.2539 0.6065
Entamoeba histolytica guanylate kinase, putative 0.0036 0 0.5
Brugia malayi ShTK domain containing protein 0.0053 0.0805 0.3051
Echinococcus multilocularis MAGUK p55 subfamily 0.0043 0.0338 0.0807
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0127 0.4186 0.4186
Giardia lamblia Guanylate kinase 0.0036 0 0.5
Schistosoma mansoni MAGUK homolog 0.0043 0.0338 0.0338
Mycobacterium ulcerans guanylate kinase 0.0036 0 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0053 0.0805 0.3051
Brugia malayi Common central domain of tyrosinase family protein 0.0053 0.0805 0.3051
Echinococcus granulosus MAGUK p55 subfamily 0.0043 0.0338 0.0807
Echinococcus multilocularis disks large 3 0.0043 0.0338 0.0807
Chlamydia trachomatis guanylate kinase 0.0036 0 0.5
Echinococcus multilocularis MAGUK p55 subfamily 0.0043 0.0338 0.0807
Echinococcus multilocularis membrane associated guanylate kinase, WW and PDZ 0.0091 0.2539 0.6065
Trypanosoma brucei guanylate kinase, putative 0.0036 0 0.5
Schistosoma mansoni maguk P55 subfamily member 26 0.0043 0.0338 0.0338
Trichomonas vaginalis discs large, putative 0.0036 0 0.5
Wolbachia endosymbiont of Brugia malayi guanylate kinase 0.0036 0 0.5
Brugia malayi Peripheral plasma membrane protein CASK 0.0043 0.0338 0.1281
Loa Loa (eye worm) peripheral plasma membrane protein CASK 0.0043 0.0338 0.1281
Brugia malayi Guanylate kinase family protein 0.0043 0.0338 0.1281
Loa Loa (eye worm) ShTK domain-containing protein 0.0053 0.0805 0.3051
Echinococcus multilocularis membrane associated guanylate kinase ww and pdz 0.0091 0.2539 0.6065
Mycobacterium tuberculosis Probable guanylate kinase Gmk 0.0036 0 0.5
Onchocerca volvulus 0.0053 0.0805 1
Trichomonas vaginalis guanylate kinase, putative 0.0036 0 0.5
Echinococcus granulosus peripheral plasma membrane protein CASK 0.0043 0.0338 0.0807
Loa Loa (eye worm) hypothetical protein 0.0043 0.0338 0.1281
Plasmodium vivax guanylate kinase, putative 0.0036 0 0.5
Schistosoma mansoni cell polarity protein 0.0043 0.0338 0.0338
Echinococcus granulosus disks large 3 0.0043 0.0338 0.0807
Echinococcus multilocularis MAGUK p55 subfamily 0.0043 0.0338 0.0807
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0127 0.4186 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.2638 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0053 0.0805 0.3051
Echinococcus multilocularis 0.0127 0.4186 1
Echinococcus granulosus 55 kDa erythrocyte membrane protein 0.0043 0.0338 0.0807
Toxoplasma gondii guanylate kinase family protein 0.0036 0 0.5
Echinococcus granulosus MAGUK p55 subfamily 0.0043 0.0338 0.0807
Schistosoma mansoni tyrosinase precursor 0.0253 1 1
Echinococcus granulosus membrane associated guanylate kinase ww and pdz 0.0091 0.2539 0.6065
Trypanosoma brucei guanylate kinase, putative 0.0036 0 0.5
Echinococcus multilocularis peripheral plasma membrane protein CASK 0.0043 0.0338 0.0807
Schistosoma mansoni membrane associated guanylate kinase inverted related 0.0091 0.2539 0.2539
Trypanosoma cruzi guanylate kinase, putative 0.0036 0 0.5
Loa Loa (eye worm) tyrosinase 1 0.0053 0.0805 0.3051
Echinococcus granulosus MAGUK p55 subfamily 0.0043 0.0338 0.0807
Echinococcus multilocularis 55 kDa erythrocyte membrane protein 0.0043 0.0338 0.0807
Echinococcus granulosus 3'partial|membrane associated guanylate kinase ww and pdz 0.0091 0.2539 0.6065
Schistosoma mansoni MAGUK homolog 0.0043 0.0338 0.0338
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0053 0.0805 0.3051
Trichomonas vaginalis calcium/calmodulin-dependent serine protein kinase membrane-associated guanylate kinase, putative 0.0036 0 0.5
Onchocerca volvulus 0.0053 0.0805 1
Brugia malayi Guanylate kinase family protein 0.0043 0.0338 0.1281
Loa Loa (eye worm) hypothetical protein 0.0053 0.0805 0.3051
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0053 0.0805 0.3051
Trypanosoma cruzi guanylate kinase, putative 0.0036 0 0.5
Leishmania major guanylate kinase, putative 0.0036 0 0.5
Leishmania major guanylate kinase-like protein 0.0036 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0053 0.0805 0.3051
Loa Loa (eye worm) hypothetical protein 0.0053 0.0805 0.3051
Onchocerca volvulus 0.0053 0.0805 1
Schistosoma mansoni ATP-dependent RNA Helicase 0.0043 0.0338 0.0338
Mycobacterium leprae Probable guanylate kinase Gmk (GMP kinase). 0.0036 0 0.5
Schistosoma mansoni maguk P55 subfamily member 35 0.0043 0.0338 0.0338
Loa Loa (eye worm) hypothetical protein 0.0091 0.2539 0.9625

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 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

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.