Detailed information for compound 1654112

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 919.195 | Formula: C49H82N4O12
  • H donors: 6 H acceptors: 7 LogP: 4.56 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](CN([C@@H]([C@H]([C@]1(C)O)O)C)CCCNc1ccnc2c1cccc2)C)(C)O
  • InChi: 1S/C49H82N4O12/c1-14-38-49(10,59)42(55)32(6)53(23-17-21-50-36-20-22-51-35-19-16-15-18-34(35)36)27-28(2)25-47(8,58)44(65-46-40(54)37(52(11)12)24-29(3)61-46)30(4)41(31(5)45(57)63-38)64-39-26-48(9,60-13)43(56)33(7)62-39/h15-16,18-20,22,28-33,37-44,46,54-56,58-59H,14,17,21,23-27H2,1-13H3,(H,50,51)/t28-,29-,30+,31-,32-,33+,37+,38-,39+,40-,41+,42-,43+,44-,46+,47-,48-,49-/m1/s1
  • InChiKey: YSEYQRFTOSJTNF-YFFKGRPLSA-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
Leishmania major C-8 sterol isomerase-like protein 0.0405723 1 1
Loa Loa (eye worm) hypothetical protein 0.0405723 1 1
Schistosoma mansoni hypothetical protein 0.0204589 0.311661 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0405723 1 0.5
Echinococcus granulosus Desert hedgehog protein 0.028188 0.576172 0.5
Echinococcus multilocularis hedgehog 0.028188 0.576172 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0405723 1 1
Onchocerca volvulus 0.0113521 0 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0405723 1 1

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) < 0.6 ml/min Intrinsic clearance in mouse liver microsomes assessed per gram of liver at 1 uM after 60 mins at pH 7.4 by LC-MS/MS analysis ChEMBL. 22148880
IC50 (functional) = 25 nM Antimalarial activity against mefloquine-resistant Plasmodium falciparum TM91C235 assessed as [3H]hypoxanthine incorporation after 48 hrs ChEMBL. 22148880
IC50 (ADMET) > 50 uM Cytotoxicity against human HepG2 cells after 24 hrs by MTS assay ChEMBL. 22148880
Survival (functional) = 3 day Antimalarial activity against Plasmodium berghei KBG173 infected in mouse assessed as increase in mouse survival time at 5 mg/kg, iv BID administered on day 3, 4 and 5 post infection relative to azithromycin ChEMBL. 22148880

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22148880

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.

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