Detailed information for compound 32066

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.534 | Formula: C27H26N6O2
  • H donors: 1 H acceptors: 4 LogP: 4.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nc2ccc(cc2c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)OC
  • InChi: 1S/C27H26N6O2/c1-3-4-9-25-28-24-15-14-20(35-2)16-23(24)27(34)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32)
  • InChiKey: IQDYDCPHNKGCIS-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
Oryctolagus cuniculus Angiotensin II type 1a (AT-1a) receptor 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
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 23.1 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 333 aa 21.3 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.7 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 356 aa 22.2 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 328 aa 20.7 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II type 1a (AT-1a) receptor   359 aa 295 aa 27.1 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.3 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 27.3 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 25.5 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.6 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 25.8 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 335 aa 23.0 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 296 aa 23.0 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 25.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.1 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.6 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.1 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0211 1 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0211 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0053 0 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0053 0 0.5
Treponema pallidum octaprenyl-diphosphate synthase 0.0053 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0211 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0211 1 0.5
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0211 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0211 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0211 1 1
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0053 0 0.5
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0053 0 0.5
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0211 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.0211 1 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0211 1 0.5
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0053 0 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0211 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0211 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0053 0 0.5
Loa Loa (eye worm) polyprenyl synthetase 0.0211 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0053 0 0.5
Leishmania major farnesyl pyrophosphate synthase 0.0211 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0211 1 0.5
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0211 1 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0211 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0211 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) > 1000 nM In vitro antagonist activity against the Angiotensin II (type 2) receptor. ChEMBL. No reference
Activity (functional) > 1000 nM In vitro antagonist activity against the Angiotensin II (type 2) receptor. ChEMBL. No reference
Duration (functional) 0 hr The duration ofaction is expressed as the time for the % inhibition of pressor response to fall below 30% for a single bolus of the drug administered perorally. NT means not tested ChEMBL. No reference
Duration (functional) = 0.2 hr The duration ofaction is expressed as the time for the % inhibition of pressor response to fall below 30% for a single bolus of the drug administered intravenously. ChEMBL. No reference
IC50 (binding) = 5 nM Ability to displace [125I]-Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro ChEMBL. No reference
IC50 (binding) = 5 nM Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue ChEMBL. No reference
IC50 (binding) = 5 nM Ability to displace [125I]-Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro ChEMBL. No reference
IC50 (binding) = 5 nM Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue ChEMBL. No reference
Inhibition (functional) 0 % In vivo inhibition of the AII pressor response in normotensive rat at dose 0.5 mg/kg,po; NT means not tested ChEMBL. No reference
Inhibition (functional) = 49 % Compound was evaluated in vivo for inhibition of the AII pressor response in normotensive rat at dose 1 mg/kg,iv after 0.2 hour ChEMBL. No reference
Lipophilicity = -0.02 Tested for Lipophilicity of the compound 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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