Detailed information for compound 91513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.66 | Formula: C28H35N3O5S
  • H donors: 1 H acceptors: 5 LogP: 5.82 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCOC(=O)NS(=O)(=O)c1ccccc1c1ccc(c(c1)C)Cn1c(CCC)nc(c1C=O)CC
  • InChi: 1S/C28H35N3O5S/c1-5-8-16-36-28(33)30-37(34,35)26-13-10-9-12-23(26)21-14-15-22(20(4)17-21)18-31-25(19-32)24(7-3)29-27(31)11-6-2/h9-10,12-15,17,19H,5-8,11,16,18H2,1-4H3,(H,30,33)
  • InChiKey: IJCQWWVYWALTPS-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
Rattus norvegicus Angiotensin II type 2 (AT-2) receptor Starlite/ChEMBL No references
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
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 346 aa 18.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 2 (AT-2) receptor   363 aa 364 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 342 aa 24.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 22.1 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 306 aa 22.2 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 311 aa 23.8 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 2 (AT-2) receptor   363 aa 310 aa 23.5 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
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 type 2 (AT-2) receptor   363 aa 306 aa 22.5 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 329 aa 24.0 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.3 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 299 aa 25.8 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II type 2 (AT-2) receptor   363 aa 341 aa 22.0 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 2 (AT-2) receptor   363 aa 340 aa 24.1 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 309 aa 18.8 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 2 (AT-2) receptor   363 aa 356 aa 23.3 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor (AT-1) type-1   359 aa 343 aa 23.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.8 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Onchocerca volvulus Angiotensin II type 2 (AT-2) receptor   363 aa 305 aa 21.6 %
Schistosoma mansoni adenoreceptor Angiotensin II type 2 (AT-2) receptor   363 aa 328 aa 22.0 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 398 aa 18.1 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 2 (AT-2) receptor   363 aa 308 aa 21.4 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 355 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 308 aa 27.6 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ap endonuclease 0.0018 0.0172 0.0435
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0172 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0172 0.0435
Trichomonas vaginalis esterase, putative 0.0038 0.1038 0.0928
Brugia malayi beta-lactamase family protein 0.0038 0.1038 0.1254
Loa Loa (eye worm) hypothetical protein 0.0038 0.1038 0.1254
Brugia malayi intermediate filament protein 0.0027 0.0542 0.0655
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0542 0.0655
Schistosoma mansoni intermediate filament proteins 0.0027 0.0542 0.1875
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1314 0.1589
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0856 0.1035
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0038 0.1038 0.0881
Onchocerca volvulus 0.0029 0.0651 0.0122
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1542 0.1864
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0024 0.0426 0.0304
Onchocerca volvulus 0.0232 0.9503 1
Schistosoma mansoni lamin 0.0027 0.0542 0.1875
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.2025 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1314 0.4885
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.1038 0.1039
Loa Loa (eye worm) hypothetical protein 0.0027 0.0542 0.0655
Loa Loa (eye worm) hypothetical protein 0.0026 0.0521 0.0629
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0172 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0172 0.0435
Echinococcus multilocularis musashi 0.0027 0.0542 0.1875
Echinococcus granulosus lamin 0.0027 0.0542 0.1875
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0024 0.0426 0.1367
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1314 0.4885
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1314 0.4885
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0024 0.0426 0.0304
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.2025 0.7652
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1314 0.4885
Echinococcus multilocularis lamin 0.0027 0.0542 0.1875
Loa Loa (eye worm) hypothetical protein 0.0029 0.0651 0.0787
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0651 0.2301
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.2627 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0172 0.5
Toxoplasma gondii ABC1 family protein 0.0038 0.1038 1
Trypanosoma cruzi hypothetical protein, conserved 0.0209 0.8499 1
Leishmania major hypothetical protein, conserved 0.0038 0.1038 0.1039
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.1038 0.1254
Loa Loa (eye worm) hypothetical protein 0.0038 0.1038 0.1254
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0061 0.2025 0.1885
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0061 0.2025 0.2224
Plasmodium vivax hypothetical protein, conserved 0.0038 0.1038 1
Echinococcus multilocularis lamin dm0 0.0027 0.0542 0.1875
Brugia malayi hypothetical protein 0.0074 0.2627 0.3176
Loa Loa (eye worm) hypothetical protein 0.005 0.1542 0.1864
Loa Loa (eye worm) hypothetical protein 0.0038 0.1038 0.1254
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0542 0.0655
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0651 0.2301
Mycobacterium leprae Probable lipase LipE 0.0038 0.1038 0.5
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0024 0.0426 0.0304
Trypanosoma cruzi hypothetical protein, conserved 0.0209 0.8499 1
Mycobacterium tuberculosis Probable lipase LipE 0.0038 0.1038 0.0881
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.1038 0.0928
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.2627 1
Mycobacterium ulcerans hypothetical protein 0.0038 0.1038 0.4673
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.0024 0.0426 0.1367
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.1038 0.3807
Loa Loa (eye worm) beta-lactamase 0.0038 0.1038 0.1254
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.1038 0.3807
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1542 0.1864
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.0024 0.0426 0.1367
Echinococcus granulosus citrate lyase subunit beta protein 0.0024 0.0426 0.1422
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0061 0.0073
Mycobacterium ulcerans hypothetical protein 0.0024 0.0426 0.1367
Mycobacterium tuberculosis Probable lipase LipD 0.0038 0.1038 0.0881
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1314 0.1589
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.0024 0.0426 0.0258
Entamoeba histolytica hypothetical protein 0.0074 0.2627 1
Trypanosoma brucei hypothetical protein, conserved 0.0209 0.8499 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0061 0.2025 0.2447
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1314 0.4885
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0542 0.0655
Brugia malayi beta-lactamase 0.0038 0.1038 0.1254
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0061 0.0073
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.8273 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0651 0.2301
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1542 0.1864
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0024 0.0426 0.0271
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.1038 0.0928
Leishmania major hypothetical protein, conserved 0.0209 0.8499 1
Mycobacterium ulcerans lipase LipD 0.0038 0.1038 0.4673
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.2627 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0856 0.1035
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0038 0.1038 0.0881
Brugia malayi beta-lactamase family protein 0.0038 0.1038 0.1254
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0651 0.2301
Onchocerca volvulus 0.0038 0.1038 0.0553
Mycobacterium ulcerans beta-lactamase 0.0038 0.1038 0.4673
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0651 0.2301
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.1038 0.0928
Mycobacterium tuberculosis Probable hydrolase 0.0038 0.1038 0.0881
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.1038 0.1039
Plasmodium vivax SET domain protein, putative 0.0029 0.0651 0.5532
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.1038 0.4673
Loa Loa (eye worm) hypothetical protein 0.0038 0.1038 0.1254
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0172 0.0435
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.1038 0.0928
Mycobacterium ulcerans hypothetical protein 0.0024 0.0426 0.1367
Mycobacterium leprae conserved hypothetical protein 0.0038 0.1038 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0651 0.5532
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1314 0.4885
Schistosoma mansoni lamin 0.0027 0.0542 0.1875
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.1038 0.4673
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.1038 0.1254
Echinococcus multilocularis citrate lyase subunit beta protein 0.0024 0.0426 0.1422
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0604 0.2118
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0172 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0061 0.0073
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0651 0.2301
Mycobacterium tuberculosis Conserved protein 0.0038 0.1038 0.0881
Entamoeba histolytica hypothetical protein 0.0074 0.2627 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0651 0.0787
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.1038 0.1039
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.1038 0.0928
Mycobacterium tuberculosis Probable esterase LipL 0.0038 0.1038 0.0881
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0061 0.0073
Entamoeba histolytica hypothetical protein 0.0074 0.2627 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0651 0.2301
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0172 0.0208
Trichomonas vaginalis set domain proteins, putative 0.0232 0.9503 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1038 0.1254
Onchocerca volvulus 0.0038 0.1038 0.0553
Schistosoma mansoni hypothetical protein 0.0034 0.0856 0.31
Onchocerca volvulus 0.0038 0.1038 0.0553
Brugia malayi Pre-SET motif family protein 0.0204 0.8273 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0061 0.2025 0.7652
Loa Loa (eye worm) hypothetical protein 0.0038 0.1038 0.1254
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1314 0.4885
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.1038 0.3807
Entamoeba histolytica hypothetical protein 0.0074 0.2627 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0038 0.1038 0.0881
Mycobacterium tuberculosis Conserved protein 0.0024 0.0426 0.0258
Mycobacterium tuberculosis Conserved protein 0.0038 0.1038 0.0881
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0061 0.2025 1
Echinococcus granulosus lamin dm0 0.0027 0.0542 0.1875
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0172 0.0208
Schistosoma mansoni hypothetical protein 0.0074 0.2627 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.1038 0.3807
Echinococcus granulosus intermediate filament protein 0.0027 0.0542 0.1875
Mycobacterium tuberculosis Conserved protein 0.0038 0.1038 0.0881
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.1846 0.2232
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0061 0.2025 0.7652

Activities

Activity type Activity value Assay description Source Reference
ED30 (functional) = 0.23 mg kg-1 Reduction of blood pressure by 30 mmHg in renal hypertensive rats by intravenous administration ChEMBL. No reference
ED30 (functional) = 0.86 mg kg-1 Effective dose of the compound to lower blood pressure by 30 mmHg in renal hypertensive rats by peroral administration ChEMBL. No reference
IC50 (binding) = 3 nM Displacement of [125I]- Ang II from angiotensin II AT1 receptor in rat adrenal cortical microsomes ChEMBL. No reference
IC50 (binding) = 3 nM Displacement of [125I]- Ang II from angiotensin II AT1 receptor in rat adrenal cortical microsomes ChEMBL. No reference
IC50 (binding) = 9 nM Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes ChEMBL. No reference
IC50 (binding) = 9 nM Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal cortical microsomes 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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