Detailed information for compound 50739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.503 | Formula: C22H24N2O3S
  • H donors: 2 H acceptors: 4 LogP: 4.62 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1ncc(n1Cc1ccccc1O)/C=C(/C(=O)O)\Cc1cccs1
  • InChi: 1S/C22H24N2O3S/c1-2-3-10-21-23-14-18(24(21)15-16-7-4-5-9-20(16)25)12-17(22(26)27)13-19-8-6-11-28-19/h4-9,11-12,14,25H,2-3,10,13,15H2,1H3,(H,26,27)/b17-12+
  • InChiKey: PWMNZOGVWNVWID-SFQUDFHCSA-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
Rattus norvegicus Angiotensin II type 2 (AT-2) receptor Starlite/ChEMBL References
Rattus norvegicus Angiotensin II receptor 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
Schistosoma mansoni adenoreceptor Angiotensin II type 2 (AT-2) receptor   363 aa 328 aa 22.0 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 22.1 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 2 (AT-2) receptor   363 aa 310 aa 23.5 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor   359 aa 364 aa 20.9 %
Onchocerca volvulus Angiotensin II receptor   359 aa 312 aa 19.2 %
Onchocerca volvulus Angiotensin II receptor   359 aa 314 aa 25.8 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.8 %
Onchocerca volvulus Angiotensin II receptor   359 aa 395 aa 23.0 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 305 aa 21.6 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor   359 aa 295 aa 27.5 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor   359 aa 303 aa 22.4 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 306 aa 22.5 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 340 aa 24.1 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 311 aa 23.8 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 2 (AT-2) receptor   363 aa 356 aa 23.3 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 306 aa 22.2 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 335 aa 23.3 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 330 aa 26.7 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor   359 aa 346 aa 18.2 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 342 aa 24.6 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 2 (AT-2) receptor   363 aa 364 aa 20.9 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor   359 aa 352 aa 20.5 %
Onchocerca volvulus Angiotensin II receptor   359 aa 386 aa 24.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor   359 aa 336 aa 22.3 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor   359 aa 314 aa 20.1 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 2 (AT-2) receptor   363 aa 341 aa 22.0 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor   359 aa 299 aa 25.1 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor   359 aa 303 aa 22.4 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor   359 aa 308 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0073 0.0263
Loa Loa (eye worm) hypothetical protein 0.0013 0.0003 0.0011
Schistosoma mansoni lamin 0.0026 0.0172 0.0893
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0064 0.064 1
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.0142 0.16 0.6732
Onchocerca volvulus 0.0026 0.0172 1
Brugia malayi Cytochrome P450 family protein 0.0016 0.0037 0.0134
Echinococcus multilocularis muscleblind protein 1 0.0146 0.165 0.165
Loa Loa (eye worm) hypothetical protein 0.0146 0.165 0.5939
Echinococcus granulosus intermediate filament protein 0.0026 0.0172 0.0172
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0064 0.064 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0823 1 1
Brugia malayi intermediate filament protein 0.0026 0.0172 0.0618
Echinococcus multilocularis muscleblind protein 0.0146 0.165 0.165
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0168 0.1922 0.8116
Schistosoma mansoni ap endonuclease 0.0018 0.0073 0.038
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0168 0.1922 0.8086
Loa Loa (eye worm) hypothetical protein 0.0026 0.0166 0.0596
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0073 0.0595
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0073 0.0595
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0073 0.0488
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0172 0.0618
Echinococcus granulosus lamin dm0 0.0026 0.0172 0.0172
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0073 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0168 0.1922 0.1922
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0003 0.0003
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0238 0.2778 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0073 0.0073
Mycobacterium tuberculosis Dihydropteroate synthase 2 FolP2 (DHPS 2) (dihydropteroate pyrophosphorylase 2) 0.0075 0.0772 0.3057
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0037 0.0134
Schistosoma mansoni dihydrofolate reductase 0.0168 0.1922 1
Mycobacterium leprae Probable2-amino-4-hydroxy-6-hydroxymethyldihydropterine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokin 0.0142 0.16 0.5219
Loa Loa (eye worm) dihydrofolate reductase 0.0168 0.1922 0.6918
Mycobacterium ulcerans B12-dependent methionine synthase 0.0075 0.0772 0.3164
Schistosoma mansoni ap endonuclease 0.0018 0.0073 0.038
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0037 0.0134
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0073 0.5
Echinococcus granulosus lamin 0.0026 0.0172 0.0172
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0172 0.0618
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0073 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1288 0.4636
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.002 0.0074
Loa Loa (eye worm) hypothetical protein 0.0146 0.165 0.5939
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0064 0.064 0.1402
Toxoplasma gondii dihydropteroate synthase 0.0346 0.4114 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0073 0.0263
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0162 0.0583
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0073 0.0073
Echinococcus multilocularis musashi 0.0026 0.0172 0.0172
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0003 0.0003
Mycobacterium ulcerans dihydropteroate synthase 2 FolP2 0.0075 0.0772 0.3164
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0064 0.064 0.8199
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0073 0.0595
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0064 0.064 0.1402
Loa Loa (eye worm) hypothetical protein 0.0026 0.0172 0.0618
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0346 0.4114 1
Brugia malayi Dihydrofolate reductase 0.0168 0.1922 0.6918
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1288 0.4636
Mycobacterium leprae Probable dihydropteroate synthase 1 FolP1 (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate dipyrophosphorylase 1) 0.0204 0.2359 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0168 0.1922 0.7244
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0172 0.0618
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0073 0.5
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0346 0.4114 1
Mycobacterium tuberculosis Dihydropteroate synthase 1 FolP (DHPS 1) (dihydropteroate pyrophosphorylase 1) (dihydropteroate diphosphorylase 1) 0.0204 0.2359 1
Echinococcus multilocularis lamin dm0 0.0026 0.0172 0.0172
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0073 0.0154
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0346 0.4114 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0162 0.0583
Schistosoma mansoni lamin 0.0026 0.0172 0.0893
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0073 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.002 0.0074
Leishmania major methionine synthase, putative 0.0075 0.0772 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.0172 0.0893
Onchocerca volvulus 0.0026 0.0172 1
Echinococcus granulosus dihydrofolate reductase 0.0168 0.1922 0.1922
Brugia malayi follicle stimulating hormone receptor 0.0238 0.2778 1
Echinococcus granulosus muscleblind protein 0.0146 0.165 0.165
Brugia malayi dihydrofolate reductase family protein 0.0168 0.1922 0.6918
Brugia malayi Cytochrome P450 family protein 0.0016 0.0037 0.0134
Mycobacterium ulcerans dihydropteroate synthase 1 FolP1 0.0204 0.2359 1
Brugia malayi MH2 domain containing protein 0.0117 0.1288 0.4636
Echinococcus multilocularis lamin 0.0026 0.0172 0.0172
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0037 0.0134
Brugia malayi Muscleblind-like protein 0.0146 0.165 0.5939
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0073 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0064 0.064 0.1402

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34 nM Inhibition of [125I]-AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries ChEMBL. 8515425
IC50 (binding) = 34 nM Inhibition of [125I]-AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries ChEMBL. 8515425
IC50 (binding) = 90 nM In vitro inhibition of [125I]-AII specific binding towards angiotensin II receptor in rat mesenteric membranes. ChEMBL. 2016730
IC50 (binding) = 90 nM In vitro inhibition of [125I]-AII specific binding towards angiotensin II receptor in rat mesenteric membranes. ChEMBL. 2016730
KB (functional) = 34 nM In vitro inhibition of AII-induced vasoconstriction of rabbit aorta. ChEMBL. 2016730
Kb (functional) = 34 nM In vitro inhibition of AII-induced vasoconstriction of rabbit aorta. ChEMBL. 2016730
Kb (functional) = 90 nM Inhibition of angiotensin II induced vasoconstriction of rabbit aorta ChEMBL. 8515425
Kb (functional) = 90 nM Inhibition of angiotensin II induced vasoconstriction of rabbit aorta ChEMBL. 8515425

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

2 literature references were collected for this gene.

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