Detailed information for compound 72960

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.593 | Formula: C28H33N5O3
  • H donors: 1 H acceptors: 5 LogP: 5.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/C=C/1\CC(CC)(CCC)CC(=O)N1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1
  • InChi: 1S/C28H33N5O3/c1-4-15-28(5-2)17-22(16-26(35)36-6-3)33(25(34)18-28)19-20-11-13-21(14-12-20)23-9-7-8-10-24(23)27-29-31-32-30-27/h7-14,16H,4-6,15,17-19H2,1-3H3,(H,29,30,31,32)/b22-16+
  • InChiKey: WVFNUBOYTMPGLS-CJLVFECKSA-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
Oryctolagus cuniculus Angiotensin II type 1a (AT-1a) receptor Starlite/ChEMBL No references
Homo sapiens angiotensin II receptor, type 1 No references
Bos taurus Angiotensin II type 1a (AT-1a) receptor Starlite/ChEMBL No references
Homo sapiens angiotensin II receptor, type 2 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 opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.8 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 319 aa 24.1 %
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 313 aa 24.6 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 403 aa 18.9 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 366 aa 20.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 20.5 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 26.4 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 21.8 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 23.1 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II type 1a (AT-1a) receptor   359 aa 295 aa 27.1 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 300 aa 28.0 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 20.4 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 339 aa 21.2 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 381 aa 19.7 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 324 aa 24.1 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 315 aa 21.0 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 319 aa 24.5 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 349 aa 25.5 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 26.6 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 338 aa 23.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 350 aa 26.6 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 2 363 aa 398 aa 18.3 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 360 aa 22.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 24.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 292 aa 25.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.1 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 315 aa 21.0 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 1 359 aa 403 aa 19.1 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 22.7 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 362 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0252 0.3873 0.8763
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3873 0.9567
Entamoeba histolytica beta-galactosidase, putative 0.011 0.1054 0.5
Trichomonas vaginalis beta-galactosidase, putative 0.0163 0.21 0.4591
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.2154 0.4741
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3873 0.9567
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3873 0.9567
Trichomonas vaginalis conserved hypothetical protein 0.0163 0.21 0.4591
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3873 0.9567
Toxoplasma gondii melibiase subfamily protein 0.008 0.0465 0.5
Loa Loa (eye worm) alpha-L-fucosidase 0.028 0.4419 0.4415
Schistosoma mansoni alpha-l-fucosidase 0.028 0.4419 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.2561 0.2555
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.2154 0.4741
Loa Loa (eye worm) hypothetical protein 0.008 0.0465 0.0458
Onchocerca volvulus Glucosylceramidase homolog 0.0166 0.2154 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0123 0.1306 0.2362
Mycobacterium ulcerans alpha-L-fucosidase 0.0463 0.8046 0.5
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.0463 0.8046 1
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2331 0.5237
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3873 0.9567
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0123 0.1306 0.2362
Echinococcus granulosus fucosidase alpha L 1 tissue 0.0463 0.8046 1
Echinococcus granulosus beta galactosidase 0.0186 0.2561 0.2765
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.2154 0.4741
Trichomonas vaginalis glycoside hydrolase, putative 0.026 0.4028 1
Schistosoma mansoni beta-galactosidase 0.0186 0.2561 0.53
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0252 0.3873 0.3869
Trichomonas vaginalis glucosylceramidase, putative 0.0252 0.3873 0.9567
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.2154 0.4741
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.2154 0.4741
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0057 0 0.5
Schistosoma mansoni hypothetical protein 0.0154 0.1935 0.3717
Plasmodium vivax hypothetical protein, conserved 0.0057 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.2154 0.4741
Brugia malayi Alpha-L-fucosidase family protein 0.028 0.4419 1
Trichomonas vaginalis glycoside hydrolases, putative 0.0142 0.1687 0.343
Echinococcus multilocularis beta galactosidase 0.0186 0.2561 0.2765
Trichomonas vaginalis beta-glucosidase, putative 0.0142 0.1687 0.343
Brugia malayi Melibiase family protein 0.008 0.0465 0.1037
Trichomonas vaginalis glucosylceramidase, putative 0.0166 0.2154 0.4741
Trichomonas vaginalis glucosylceramidase, putative 0.0174 0.2331 0.5237

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) = 6 hr Tested for total duration time(BP) after peroral administration of 30 mg/kg of dose in spontaneously hypertensive rat ChEMBL. No reference
IC50 (binding) = 90 nM Ability of the compound to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes ChEMBL. No reference
IC50 (binding) = 90 nM Ability of the compound to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes ChEMBL. No reference
Kd (functional) = 7.9 Inhibition of angiotensin II induced contraction in thoracic aortic rings from New Zealand rabbits ChEMBL. No reference
Kd (binding) = 7.9 In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings ChEMBL. No reference
Max drop (functional) = 18 % Tested for percent of maximal blood pressure drop in high renin rat after per oral administration of 30 mg/kg of dose ChEMBL. No reference
Max drop (functional) = 18 % Tested for percent of maximal blood pressure drop after per oral administration of 30 mg/kg in spontaneously hypertensive rat ChEMBL. No reference
Onset (functional) = 3 hr Tested for total onset time(BP) after peroral administration of 30 mg/kg of dose in spontaneously hypertensive rat ChEMBL. No reference
pA2 (functional) = 7.9 Inhibition of angiotensin II induced contraction in thoracic aortic rings from New Zealand rabbits ChEMBL. No reference
pA2 (binding) = 7.9 In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.