Detailed information for compound 1597892

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.644 | Formula: C34H33N3O4
  • H donors: 2 H acceptors: 4 LogP: 6.48 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)O)cc(cc2C)C(=O)NCc1cccc(c1)OC
  • InChi: 1S/C34H33N3O4/c1-4-8-31-36-32-22(2)17-26(33(38)35-20-24-9-7-10-27(18-24)41-3)19-30(32)37(31)21-23-13-15-25(16-14-23)28-11-5-6-12-29(28)34(39)40/h5-7,9-19H,4,8,20-21H2,1-3H3,(H,35,38)(H,39,40)
  • InChiKey: PKDGXLSODONGNA-UHFFFAOYSA-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 angiotensin II receptor, type 1 Starlite/ChEMBL References
Homo sapiens angiotensin II receptor, type 2 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 2 363 aa 398 aa 18.3 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 1 359 aa 403 aa 19.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Intermediate filament tail domain containing protein 0.0025 0.4349 0.4001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.4349 0.4349
Brugia malayi intermediate filament protein 0.0025 0.4349 0.4001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 1 1
Echinococcus multilocularis lamin dm0 0.0025 0.4349 0.4263
Echinococcus granulosus lamin dm0 0.0025 0.4349 0.4263
Onchocerca volvulus 0.0025 0.4349 0.5
Loa Loa (eye worm) intermediate filament protein 0.0025 0.4349 0.4349
Onchocerca volvulus 0.0025 0.4349 0.5
Echinococcus granulosus lamin 0.0025 0.4349 0.4263
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 1 1
Echinococcus granulosus intermediate filament protein 0.0025 0.4349 0.4263
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.42 0.42
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0025 0.4349 0.4349
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0013 0.058 0.058
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 1 1
Echinococcus multilocularis lamin 0.0025 0.4349 0.4263
Echinococcus multilocularis musashi 0.0025 0.4349 0.4263
Loa Loa (eye worm) hypothetical protein 0.0012 0.0149 0.0149

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 326 nM Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT1 receptor after 180 mins by gamma counting ChEMBL. 22309912
IC50 (binding) > 10000 nM Displacement of [125I]Sar1 Ile8-Ang 2 from angiotensin 2 AT2 receptor after 180 mins by gamma counting ChEMBL. 22309912

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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