Detailed information for compound 1582042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 757.873 | Formula: C37H55N7O10
  • H donors: 9 H acceptors: 9 LogP: 1.68 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)NCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O)NC(=O)COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
  • InChi: 1S/C37H55N7O10/c1-19(2)32(35(52)53)44-34(51)27(16-31(48)49)43-29(46)17-41-33(50)26(5-4-14-40-36(38)39)42-30(47)18-54-21-7-9-22-20(15-21)6-8-24-23(22)12-13-37(3)25(24)10-11-28(37)45/h7,9,15,19,23-28,32,45H,4-6,8,10-14,16-18H2,1-3H3,(H,41,50)(H,42,47)(H,43,46)(H,44,51)(H,48,49)(H,52,53)(H4,38,39,40)/t23-,24-,25+,26+,27+,28+,32+,37+/m1/s1
  • InChiKey: ZISOEAVJEHQZSO-VUIWUGGPSA-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
Loa Loa (eye worm) hypothetical protein 0.4687 1 1
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.1747 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1747 0 0.5
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.1747 0 0.5
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.1747 0 0.5
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.1747 0 0.5
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.3153 0.4782 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.61 % Antiosteoporosis activity against ovariectomized ICR mouse assessed as mineral content at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (functional) = 0.611 % Antiosteoporosis activity in ovariectomized ICR mouse assessed as mineral content in femur at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (functional) = 20.24 % Antiosteoporosis activity in ovariectomized ICR mouse assessed as phosphorous content in femur at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment by molybdenum blue method ChEMBL. 19004530
Activity (functional) = 20.24 % Antiosteoporosis activity against ovariectomized ICR mouse assessed as femur phosphorous content at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (functional) = 57.84 % Antiosteoporosis activity in ovariectomized ICR mouse assessed as calcium content in femur at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment by o-methyl-phenolphthalein ChEMBL. 19004530
Activity (functional) = 57.84 % Antiosteoporosis activity against ovariectomized ICR mouse assessed as femur calcium content at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (functional) = 1.67 cm Antiosteoporosis activity in ovariectomized ICR mouse assessed as length of femur at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (functional) = 1.67 cm Antiosteoporosis activity against ovariectomized ICR mouse assessed as femur length at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (ADMET) = 0.064 g Toxicity in ovariectomized ICR mouse assessed as effect on uterine weight at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (ADMET) = 0.064 g Toxicity in ovariectomized ICR mouse assessed as change in uterine weight at 110.3 nmol/kg, po after 4 weeks ChEMBL. 19386502
Activity (ADMET) = 0.109 g Toxicity in ovariectomized ICR mouse assessed as lung weight at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (ADMET) = 0.133 g Toxicity in ovariectomized ICR mouse assessed as spleen weight at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (ADMET) = 0.167 g Toxicity in ovariectomized ICR mouse assessed as kidney weight at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (ADMET) = 1.4 g Toxicity in ovariectomized ICR mouse assessed as liver weight at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (functional) = 33.99 mg Antiosteoporosis activity in ovariectomized ICR mouse assessed as weight of femur ash at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (functional) = 34.29 mg Antiosteoporosis activity against ovariectomized ICR mouse assessed as femur ash weight at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (functional) = 53.97 mg Antiosteoporosis activity in ovariectomized ICR mouse assessed as weight of dry femur at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment ChEMBL. 19004530
Activity (functional) = 53.97 mg Antiosteoporosis activity against ovariectomized ICR mouse assessed as dry femur weight at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (functional) = 2.99 mM Antiosteoporosis activity in ovariectomized ICR mouse assessed as phosphorous level in serum at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment by molybdenum blue method ChEMBL. 19004530
Activity (functional) = 2.99 mM Antiosteoporosis activity against ovariectomized ICR mouse assessed as serum phosphorous level at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (functional) = 3.22 mM Antiosteoporosis activity in ovariectomized ICR mouse assessed as calcium level in serum at 110.3 nmol/kg, po treated for 4 weeks measured after 1 day of last treatment by o-methyl-phenolphthalein method ChEMBL. 19004530
Activity (functional) = 3.32 mM Antiosteoporosis activity against ovariectomized ICR mouse assessed as serum calcium level at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Activity (ADMET) = 569 s Toxicity in ovariectomized ICR mouse assessed as tail bleeding time at 110.3 nmol/kg, po for 30 mins ChEMBL. 19386502
Activity (ADMET) = 577 s Toxicity in ovariectomized ICR mouse assessed as tail bleeding time at 110.3 nmol/kg, po for 90 mins ChEMBL. 19386502
Activity (functional) = 26.01 U/L Antiosteoporosis activity against ovariectomized ICR mouse assessed as serum ALP activity at 110.3 nmol/kg, po after 30 mins ChEMBL. 19386502
Time (ADMET) = 569 s Toxicity in ovariectomized ICR mouse assessed as effect on tail bleeding time at 110.3 nmol/kg, po treated for 4 weeks measured after 30 mins of last treatment ChEMBL. 19004530
Time (ADMET) = 577 s Toxicity in ovariectomized ICR mouse assessed as effect on tail bleeding time at 110.3 nmol/kg, po treated for 4 weeks measured after 90 mins of last treatment ChEMBL. 19004530

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

No literature references available for this target.

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