Detailed information for compound 103209

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.599 | Formula: C31H33F3N2O5
  • H donors: 3 H acceptors: 4 LogP: 5.99 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCNC(=O)c1ccc(cc1)CC(C(=O)Nc1ccc(cc1)COC(F)(F)F)c1ccc(cc1)C(C)(C)C
  • InChi: 1S/C31H33F3N2O5/c1-30(2,3)24-12-10-22(11-13-24)26(18-20-4-8-23(9-5-20)28(39)35-17-16-27(37)38)29(40)36-25-14-6-21(7-15-25)19-41-31(32,33)34/h4-15,26H,16-19H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)
  • InChiKey: QLDLIGJRIJWKFV-UHFFFAOYSA-N  

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 adenylate cyclase 7 References
Homo sapiens adenylate cyclase 4 References
Homo sapiens glucagon receptor Starlite/ChEMBL References
Homo sapiens adenylate cyclase 1 (brain) Starlite/ChEMBL References
Homo sapiens adenylate cyclase 3 References
Homo sapiens adenylate cyclase 9 References
Homo sapiens adenylate cyclase 8 (brain) References
Homo sapiens adenylate cyclase 2 (brain) References
Homo sapiens adenylate cyclase 6 References
Homo sapiens adenylate cyclase 5 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus adenylate cyclase 9 Get druggable targets OG5_132277 All targets in OG5_132277
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132277 All targets in OG5_132277
Schistosoma mansoni adenylate cyclase Get druggable targets OG5_132277 All targets in OG5_132277
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_132277 All targets in OG5_132277
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132277 All targets in OG5_132277
Echinococcus granulosus adenylate cyclase type IX Get druggable targets OG5_132277 All targets in OG5_132277
Onchocerca volvulus Get druggable targets OG5_126919 All targets in OG5_126919
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 3 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Onchocerca volvulus Adenylate cyclase type 2 homolog Get druggable targets OG5_126919 All targets in OG5_126919
Brugia malayi Adenylyl cyclase protein Get druggable targets OG5_126919 All targets in OG5_126919
Brugia malayi adenylate cyclase, type IX Get druggable targets OG5_132277 All targets in OG5_132277
Echinococcus multilocularis adenylate cyclase type IX Get druggable targets OG5_132277 All targets in OG5_132277
Schistosoma japonicum ko:K08049 adenylate cyclase 9, putative Get druggable targets OG5_132277 All targets in OG5_132277
Loa Loa (eye worm) adenylyl cyclase 3 Get druggable targets OG5_126919 All targets in OG5_126919
Schistosoma mansoni adenylate cyclase Get druggable targets OG5_132277 All targets in OG5_132277
Echinococcus multilocularis adenylate cyclase 9 Get druggable targets OG5_132277 All targets in OG5_132277
Echinococcus granulosus adenylate cyclase 9 Get druggable targets OG5_126919 All targets in OG5_126919

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 %
Brugia malayi adenylate cyclase, type IX adenylate cyclase 1 (brain) 338 aa 281 aa 40.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni adenylate cyclase 0.01 0 0.5
Schistosoma mansoni adenylate cyclase 0.01 0 0.5
Onchocerca volvulus 0.0618 0.383 0.041
Echinococcus granulosus adenylate cyclase type IX 0.0934 0.617 1
Echinococcus multilocularis adenylate cyclase 9 0.0618 0.383 0.6208
Echinococcus multilocularis adenylate cyclase type IX 0.0934 0.617 1
Loa Loa (eye worm) hypothetical protein 0.1336 0.9146 0.9146
Brugia malayi Adenylyl cyclase protein 0.0618 0.383 1
Echinococcus granulosus adenylate cyclase 9 0.0618 0.383 0.6208
Loa Loa (eye worm) hypothetical protein 0.0618 0.383 0.383
Onchocerca volvulus Adenylate cyclase type 3 homolog 0.1368 0.9383 1
Onchocerca volvulus Adenylate cyclase type 2 homolog 0.0618 0.383 0.041

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 2000 nM In vitro inhibitory activity against glucagon induced human adenylate cyclase ChEMBL. 15080976
Ki (binding) > 2000 nM In vitro inhibitory activity against glucagon induced human adenylate cyclase ChEMBL. 15080976
Ki (binding) = 5000 nM In vitro binding affinity against human glucagon receptor (h-GlucR) was determined ChEMBL. 15080976
Ki (binding) = 5000 nM In vitro binding affinity against human glucagon receptor (h-GlucR) was determined ChEMBL. 15080976

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.