Detailed information for compound 379058

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2322.68 | Formula: C85H97N27O40P6------
  • H donors: 9 H acceptors: 26 LogP: -8.75 Rotable bonds: 45
    Rule of 5 violations (Lipinski): 4
  • SMILES: OCCOP(=O)(O[C@@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@@H]1C[C@@H](O[C@@H]1OP(=O)(O[C@@H]1C[C@@H](O[C@@H]1COCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)n1cc(C)c(=O)[nH]c1=O)[O-])n1cnc2c1nc(N)n(c2=O)C)[O-])n1cnc2c1nc(N)n(c2=O)C)[O-])n1cnc2c1nc(N)n(c2=O)C)[O-])n1cnc2c1NC=NC2N)[O-])n1cnc2c1nc(N)nc2O)[O-]
  • InChi: 1S/C85H103N27O40P6/c1-41-26-107(85(119)103-75(41)114)58-20-47(53(140-58)30-132-27-44-15-16-45(133-28-42-11-7-5-8-12-42)46(19-44)134-29-43-13-9-6-10-14-43)150-158(130,131)152-80-52(25-63(145-80)112-40-97-68-74(112)101-84(90)106(4)79(68)118)151-157(128,129)139-34-57-51(24-62(144-57)111-39-96-67-73(111)100-83(89)105(3)78(67)117)149-156(126,127)138-33-56-50(23-61(143-56)110-38-95-66-72(110)99-82(88)104(2)77(66)116)148-155(124,125)137-32-55-49(21-59(141-55)108-36-93-64-69(86)91-35-92-70(64)108)147-154(122,123)136-31-54-48(146-153(120,121)135-18-17-113)22-60(142-54)109-37-94-65-71(109)98-81(87)102-76(65)115/h5-16,19,26,35-40,47-63,69,80,113H,17-18,20-25,27-34,86H2,1-4H3,(H2,88,99)(H2,89,100)(H2,90,101)(H,91,92)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,103,114,119)(H3,87,98,102,115)/p-6/t47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69?,80+/m0/s1
  • InChiKey: SRTUUAFKGGBJCX-AHMPYYLQSA-H  


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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.3581 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.3581 0.3581
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.3581 1
Entamoeba histolytica hypothetical protein 0.004 0.266 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.3581 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.266 0.7429
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.3581 1
Schistosoma mansoni hypothetical protein 0.004 0.266 0.7429
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.3581 0.3581
Brugia malayi hypothetical protein 0.004 0.266 0.266
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.3581 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.3581 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.266 0.7429
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.266 0.7429
Loa Loa (eye worm) transcription factor SMAD2 0.0127 1 1
Entamoeba histolytica hypothetical protein 0.004 0.266 0.5
Entamoeba histolytica hypothetical protein 0.004 0.266 0.5
Entamoeba histolytica hypothetical protein 0.004 0.266 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.3581 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 40 uM Concentration required to show cytotoxicity for MT-4 cells infected with HIV-1 IIIb strain ChEMBL. 11012032
IC50 (functional) = 0.46 uM Tested for cytopathic effect of compound for MT-4 cells infected with HIV-1 IIIb strain relative to R-95288 (1) ChEMBL. 11012032

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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