Detailed information for compound 408033

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1346.49 | Formula: C52H87N19O19S2
  • H donors: 18 H acceptors: 16 LogP: -10.67 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CSCCCCCCSCC(=O)NCCN(C(=O)Cn3ccc(nc3=O)N)CC(=O)NCCN(C(=O)Cn3cnc4c3nc(N)nc4O)CC(=O)N)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](O)[C@H](N)C[C@@H]([C@H]2O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2N)O)O)N)[C@@H]([C@H]([C@@H]1O)O)N
  • InChi: 1S/C52H87N19O19S2/c53-14-25-38(78)40(80)34(59)48(85-25)88-43-24(56)13-23(55)37(77)45(43)90-50-42(82)44(89-49-35(60)41(81)39(79)26(15-54)86-49)27(87-50)20-91-11-3-1-2-4-12-92-21-31(74)63-7-10-69(32(75)18-70-8-5-28(57)65-52(70)84)17-30(73)62-6-9-68(16-29(58)72)33(76)19-71-22-64-36-46(71)66-51(61)67-47(36)83/h5,8,22-27,34-35,37-45,48-50,77-82H,1-4,6-7,9-21,53-56,59-60H2,(H2,58,72)(H,62,73)(H,63,74)(H2,57,65,84)(H3,61,66,67,83)/t23-,24+,25-,26+,27-,34-,35-,37+,38-,39-,40-,41-,42-,43-,44-,45-,48-,49-,50+/m1/s1
  • InChiKey: BBHPEVKIKXWNDJ-UDBPBSCTSA-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
Plasmodium falciparum amino acid transporter, putative 0.0041 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0056 0.0121 0.0738
Treponema pallidum replicative DNA helicase (dnaB) 0.1265 1 1
Loa Loa (eye worm) serotonin transporter b 0.0241 0.1636 0.6248
Wolbachia endosymbiont of Brugia malayi replicative DNA helicase 0.1265 1 0.5
Mycobacterium leprae PROBABLE REPLICATIVE DNA HELICASE DNAB replicative DNA helicase 0.1265 1 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0241 0.1636 0.1636
Schistosoma mansoni sodium/chloride dependent transporter 0.0241 0.1636 0.1636
Plasmodium vivax amine transporter, putative 0.0041 0 0.5
Echinococcus granulosus serotonin transporter 0.0241 0.1636 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0241 0.1636 0.6248
Loa Loa (eye worm) hypothetical protein 0.0241 0.1636 0.6248
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0241 0.1636 0.6248
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0041 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0041 0 0.5
Echinococcus multilocularis serotonin transporter 0.0241 0.1636 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.1636 0.6248
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0241 0.1636 1
Mycobacterium ulcerans replicative DNA helicase DnaB 0.1265 1 0.5
Onchocerca volvulus 0.0241 0.1636 1
Loa Loa (eye worm) twinkle helicase 0.0361 0.2618 1
Toxoplasma gondii hypothetical protein 0.0041 0 0.5
Toxoplasma gondii hypothetical protein 0.0041 0 0.5
Mycobacterium tuberculosis Probable replicative DNA helicase DnaB 0.1265 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.0121 0.0461
Plasmodium falciparum transporter, putative 0.0041 0 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0041 0 0.5
Schistosoma mansoni Replicative DNA helicase 0.1265 1 1
Loa Loa (eye worm) norepinephrine transporter 0.0241 0.1636 0.6248

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.17 uM Binding affinity to Rev response element RNA ChEMBL. 16875816

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

1 literature reference was collected for this gene.

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