Detailed information for compound 1743824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 745.982 | Formula: C42H67NO10
  • H donors: 6 H acceptors: 8 LogP: 6.46 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)CCCCCNC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C
  • InChi: 1S/C42H67NO10/c1-37(2)18-20-42(36(51)43-22-10-8-9-11-29(44)45)21-19-40(6)24(25(42)23-37)12-13-27-39(5)16-15-28(38(3,4)26(39)14-17-41(27,40)7)52-35-32(48)30(46)31(47)33(53-35)34(49)50/h12,25-28,30-33,35,46-48H,8-11,13-23H2,1-7H3,(H,43,51)(H,44,45)(H,49,50)/t25-,26-,27+,28-,30-,31-,32+,33-,35+,39-,40+,41+,42-/m0/s1
  • InChiKey: LVOTYHYJWWIIGB-QNPVKEAASA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
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 granulosus glutamate NMDA receptor subunit 0.0442 0.4596 1
Leishmania major C-8 sterol isomerase-like protein 0.0741 1 0.5
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0305 0.2132 0.4638
Echinococcus granulosus tachykinin peptides receptor 99D 0.0305 0.2132 0.4638
Trypanosoma brucei C-8 sterol isomerase, putative 0.0741 1 0.5
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0741 1 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0442 0.4596 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0442 0.4596 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 0.4267 0.1224
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 0.4267 0.9282
Loa Loa (eye worm) hypothetical protein 0.0741 1 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 0.4267 0.9282

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 21.52 % Insulin sensitizing activity in mouse 3T3L1 cells assessed as increase in glucose uptake at 10 ug/mL after 50 hrs by ELISA relative to control ChEMBL. 23531458
IC50 (binding) = 0.56 uM Inhibition of PTP1B (unknown origin) expressed in Escherichia coli expression system using p-nitrophenyl phosphate as substrate assessed as release of p-nitrophenol incubated for 10 mins prior to substrate addition measured after 30 mins ChEMBL. 23531458
Imax (binding) = 71.99 % Inhibition of PTP1B (unknown origin) expressed in Escherichia coli expression system using p-nitrophenyl phosphate as substrate assessed as release of p-nitrophenol at 10 ug/mL incubated for 10 mins prior to substrate addition measured after 30 mins relative to control ChEMBL. 23531458

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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