Detailed information for compound 276321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 513.634 | Formula: C29H35N7O2
  • H donors: 2 H acceptors: 5 LogP: 4.85 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1ccc(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CNC(=O)N(CC)CC
  • InChi: 1S/C29H35N7O2/c1-4-7-10-24-18-17-23(19-30-29(38)35(5-2)6-3)28(37)36(24)20-21-13-15-22(16-14-21)25-11-8-9-12-26(25)27-31-33-34-32-27/h8-9,11-18H,4-7,10,19-20H2,1-3H3,(H,30,38)(H,31,32,33,34)
  • InChiKey: FEOCKLWGGSEGBV-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
Rattus norvegicus Angiotensin II receptor (AT-1) type-1 Starlite/ChEMBL No 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
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 292 aa 24.7 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.9 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 308 aa 27.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 323 aa 25.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 24.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 346 aa 18.2 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 27.2 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor (AT-1) type-1   359 aa 344 aa 23.5 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 25.2 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 365 aa 20.0 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 26.6 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 355 aa 23.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor (AT-1) type-1   359 aa 343 aa 23.0 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.6 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 309 aa 18.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.7 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 329 aa 24.0 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 299 aa 25.8 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 366 aa 19.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 305 aa 24.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni glutamate receptor NMDA 0.1159 0.8938 0.5
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0676 0.2258 0.2258
Echinococcus granulosus glutamate receptor NMDA 0.0646 0.1839 0.1839
Echinococcus multilocularis glutamate receptor 2 0.0676 0.2258 0.2258
Echinococcus multilocularis nmda type glutamate receptor 0.1236 1 1
Echinococcus multilocularis glutamate receptor 2 0.0574 0.084 0.084
Loa Loa (eye worm) glutamate receptor 1 0.0574 0.084 0.5
Echinococcus granulosus glutamate receptor 2 0.0676 0.2258 0.2258
Echinococcus multilocularis glutamate receptor NMDA 0.0646 0.1839 0.1839
Echinococcus multilocularis nmda type glutamate receptor 0.0749 0.3257 0.3257
Brugia malayi Glutamate receptor 2 precursor 0.0574 0.084 0.5
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0676 0.2258 0.2258
Brugia malayi Glutamate receptor 1 precursor 0.0574 0.084 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.059 0.1062 0.1062
Echinococcus granulosus nmda type glutamate receptor 0.0749 0.3257 0.3257

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8129 Antagonist activity at AT1 receptor isolated in Rattus norvegicus (rat) adrenal cortex ChEMBL. No reference
IC50 (functional) 0 nM In vitro functional antagonism in isolated rabbit aortic rings precontracted by AII; No data ChEMBL. No reference
IC50 (binding) = 6.5 nM In vitro binding affinity to angiotensin II receptor, type 1 in rat adrenal cortex preparation ChEMBL. No reference
IC50 (binding) = 6.5 nM In vitro binding affinity to angiotensin II receptor, type 1 in rat adrenal cortex preparation ChEMBL. No reference
IC50 (binding) = 6.5 nM Antagonist activity at AT1 receptor isolated in Rattus norvegicus (rat) adrenal cortex ChEMBL. No reference
Inhibition (functional) 0 % In vivo percent inhibition of AII induced increase in diastolic blood pressure in pithed rats at a dose of 3 mg/kg, i.d.; No data ChEMBL. No reference

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

No literature references available for this target.

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