Detailed information for compound 1518868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 972.854 | Formula: C32H20N2Na4O16S6
  • H donors: 6 H acceptors: 16 LogP: 2.09 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=S(=O)(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])Nc1ccc2c(c1)c(cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C32H24N2O16S6.4Na/c35-51(36,33-23-7-1-21-13-27(53(39,40)41)17-31(29(21)15-23)55(45,46)47)25-9-3-19(4-10-25)20-5-11-26(12-6-20)52(37,38)34-24-8-2-22-14-28(54(42,43)44)18-32(30(22)16-24)56(48,49)50;;;;/h1-18,33-34H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/q;4*+1/p-4
  • InChiKey: AUHNPSFAQXGNOY-UHFFFAOYSA-J  


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 alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 1 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0104 1 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.6119 0.6119
Brugia malayi Melibiase family protein 0.0069 0.6119 0.5
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0104 1 1
Toxoplasma gondii melibiase subfamily protein 0.0104 1 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0069 0.6119 0.6119
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0104 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.6119 0.5
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0069 0.6119 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Cytotoxicity of the compound against HIV-1 in MT-4 cells was evaluated by using a clinical strain (HE) ChEMBL. 8336338
CC50 (ADMET) > 500 uM Evaluated for 50% cytotoxic concentration based on reduction of viability of mock-infected cells ChEMBL. 1282569
EC50 (functional) = 8.1 uM Antiviral activity against HIV-1 in MT-4 cells was evaluated by using a clinical strain (HE) ChEMBL. 8336338
EC50 (functional) = 29.5 uM Evaluated for 50% antiviral effective concentration based on inhibition of HIV-1(HTLV-IIIB) induced cytopathogenicity in MT-4 cells ChEMBL. 1282569
IC50 (functional) = 29 uM Inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell ChEMBL. 8336338
IC50 (binding) = 125 uM Inhibition of purified HIV-1 reverse transcriptase ChEMBL. 1282569
IC50 (binding) = 374 uM Inhibition of purified HIV-2 reverse transcriptase ChEMBL. 1282569
Inhibition (functional) = 6 % Percentage inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell at 0.8 microM ChEMBL. 8336338
Inhibition (functional) = 21 % Percentage inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell at 4 microM ChEMBL. 8336338
Inhibition (functional) = 34 % Percentage inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell at 20 microM ChEMBL. 8336338
Inhibition (functional) = 100 % Percentage inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell at 500 microM ChEMBL. 8336338
Inhibition (functional) = 100 % Percentage inhibition of HIV-1-induced giant cell (syncytia) formation using MOLT-4 cell at 100 microM ChEMBL. 8336338

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8336338

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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