Detailed information for compound 514805

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 587.673 | Formula: C30H37N9O4
  • H donors: 2 H acceptors: 7 LogP: 4.15 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cn1c(=O)n(CC(=O)C(C)(C)C)c2c(n(c1=O)C1CCCCC1)cccc2)Nc1cccc(c1)N(c1nn[nH]n1)C
  • InChi: 1S/C30H37N9O4/c1-30(2,3)25(40)18-37-23-15-8-9-16-24(23)39(21-12-6-5-7-13-21)29(43)38(28(37)42)19-26(41)31-20-11-10-14-22(17-20)36(4)27-32-34-35-33-27/h8-11,14-17,21H,5-7,12-13,18-19H2,1-4H3,(H,31,41)(H,32,33,34,35)
  • InChiKey: FBOPUWVLYGBEMF-UHFFFAOYSA-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
Homo sapiens cholecystokinin A receptor Starlite/ChEMBL References
Rattus norvegicus Cholecystokinin B receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) hypothetical protein Cholecystokinin B receptor   452 aa 389 aa 31.4 %
Echinococcus granulosus rhodopsin orphan GPCR cholecystokinin A receptor 428 aa 373 aa 19.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.014 0.467 1
Leishmania major diacylglycerol acyltransferase, putative 0.0032 0 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0032 0 0.5
Toxoplasma gondii dgat2l1-prov protein 0.0032 0 0.5
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0032 0 0.5
Onchocerca volvulus 0.0032 0 0.5
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.014 0.467 0.5
Brugia malayi sulfakinin receptor protein 0.0264 1 1
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.014 0.467 0.467
Loa Loa (eye worm) hypothetical protein 0.014 0.467 0.467
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.014 0.467 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.9 Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion ChEMBL. 18289857
Ki (binding) = -8.37 Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells ChEMBL. 18289857
Ki (binding) = -5.68 Displacement of [3H]L364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells ChEMBL. 18289857
Log Ki (binding) = 5.68 Displacement of [3H]L364718 from human recombinant CCK1 receptor expressed in CHO-K1 cells ChEMBL. 18289857
Log Ki (binding) = 8.37 Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells ChEMBL. 18289857
pA2 (functional) = 7.9 Antagonist activity at CCK2 receptor in immature rat stomach assessed as pentagastrin-induced acid secretion ChEMBL. 18289857

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.