Detailed information for compound 279880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 636.738 | Formula: C33H44N6O7
  • H donors: 7 H acceptors: 6 LogP: 3.86 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)NCc1ccccc1)CC(=O)O
  • InChi: 1S/C33H44N6O7/c1-5-6-16-27(39-30(43)26(18-28(40)41)36-31(44)35-19-21-12-8-7-9-13-21)38-29(42)25(37-32(45)46-33(2,3)4)17-22-20-34-24-15-11-10-14-23(22)24/h7-15,20,25-27,34H,5-6,16-19H2,1-4H3,(H,37,45)(H,38,42)(H,39,43)(H,40,41)(H2,35,36,44)/t25-,26+,27-/m1/s1
  • InChiKey: WOJLZPBPKJJLAG-KWXIBIRDSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References

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
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.2636 0.3504 0.3504
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.4123 0.8136 0.8136
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.1847 0.1047 0.1047
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.4722 1 1
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.1847 0.1047 0.1047
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.1847 0.1047 0.1047
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.2636 0.3504 0.3504
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.4722 1 1
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.4123 0.8136 0.8136
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.2613 0.343 0.343
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.3114 0.4991 0.4991
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.4722 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.2613 0.343 0.343
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1847 0.1047 0.1047
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.4123 0.8136 0.8136
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.1847 0.1047 0.1047
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1847 0.1047 0.1047
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.4722 1 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1847 0.1047 0.1047
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.2636 0.3504 0.3504
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.4722 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.1847 0.1047 0.1047
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.2636 0.3504 0.3504

Activities

Activity type Activity value Assay description Source Reference
Agonist activity (functional) 0 Agonistic activity against gastrin induced acid secretion in the anesthetized rats at a dose of 3 mg/kg;*=1/4 of the agonistic activity ChEMBL. 3572963
ED50 (functional) = 1.1 uM kg-1 Effective dose required to inhibit gastrin-induced acid secretion in the in situ perfused rat stomach (anesthetized rat) ChEMBL. 3572963
IC50 (binding) = 15 uM In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells. ChEMBL. 3572963
IC50 (binding) = 15 uM In vitro inhibitory activity for binding of [125I]-(Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells. ChEMBL. 3572963

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.