Detailed information for compound 440130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.606 | Formula: C29H33F3N6O3
  • H donors: 2 H acceptors: 5 LogP: 6.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N(C1CCc2c1ccc(c2)C(=O)Nc1n[nH]nn1)[C@@H]1CC[C@H](CC1)C(C)(C)C)c1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C29H33F3N6O3/c1-28(2,3)20-8-10-21(11-9-20)38(26(40)17-4-12-22(13-5-17)41-29(30,31)32)24-15-7-18-16-19(6-14-23(18)24)25(39)33-27-34-36-37-35-27/h4-6,12-14,16,20-21,24H,7-11,15H2,1-3H3,(H2,33,34,35,36,37,39)/t20-,21-,24?
  • InChiKey: MTBJTQZAQADZQL-JDVJWJCPSA-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 gastric inhibitory polypeptide receptor Starlite/ChEMBL References
Homo sapiens glucagon 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon receptor 477 aa 457 aa 25.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c gastric inhibitory polypeptide receptor 466 aa 425 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0238 0.9427 0.9427
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.2751 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0248 1 1
Onchocerca volvulus Arrow homolog 0.0072 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.2751 0.2751
Loa Loa (eye worm) hypothetical protein 0.012 0.2751 0.2751
Toxoplasma gondii calcium binding egf domain-containing protein 0.008 0.0458 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.0588 0.0588
Loa Loa (eye worm) hypothetical protein 0.0101 0.1652 0.1652
Toxoplasma gondii calcium binding egf domain-containing protein 0.008 0.0458 0.5
Brugia malayi Fibulin-1 precursor 0.008 0.0458 0.1664
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.2751 1
Loa Loa (eye worm) AStacin protease 0.0155 0.4721 0.4721
Loa Loa (eye worm) hypothetical protein 0.008 0.0458 0.0458
Brugia malayi Calcium binding EGF domain containing protein 0.008 0.0458 0.1664
Loa Loa (eye worm) hypothetical protein 0.0082 0.0588 0.0588
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.008 0.0458 0.0458
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.0588 0.2138
Echinococcus multilocularis Tolloid protein 1 0.0248 1 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0248 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 49 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (binding) = 49 nM Displacement of [125]glucagon from human glucagon receptor expressed in CHO cells ChEMBL. 17126016
IC50 (functional) = 610 nM Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 610 nM Antagonist activity at human GIP receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 1467 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016
IC50 (functional) = 1467 nM Antagonist activity at human glucagon receptor transfected in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation ChEMBL. 17126016

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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