Detailed information for compound 80861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.474 | Formula: C21H21N3O4S
  • H donors: 1 H acceptors: 5 LogP: 4.26 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1ncc(n1Cc1ccccc1[N+](=O)[O-])/C=C(/C(=O)O)\Cc1cccs1
  • InChi: 1S/C21H21N3O4S/c1-2-6-20-22-13-17(11-16(21(25)26)12-18-8-5-10-29-18)23(20)14-15-7-3-4-9-19(15)24(27)28/h3-5,7-11,13H,2,6,12,14H2,1H3,(H,25,26)/b16-11+
  • InChiKey: DDHYYYIHQCNKSO-LFIBNONCSA-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 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 opsin-like receptor Angiotensin II receptor   359 aa 299 aa 25.1 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.3 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 330 aa 26.7 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor   359 aa 364 aa 20.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor   359 aa 346 aa 18.2 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor   359 aa 314 aa 20.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor   359 aa 336 aa 22.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 334 aa 23.7 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor   359 aa 308 aa 22.4 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor   359 aa 295 aa 27.5 %
Onchocerca volvulus Angiotensin II receptor   359 aa 395 aa 23.0 %
Onchocerca volvulus Angiotensin II receptor   359 aa 312 aa 19.2 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.0 %
Schistosoma mansoni adenoreceptor Angiotensin II receptor   359 aa 329 aa 24.0 %
Onchocerca volvulus Angiotensin II receptor   359 aa 386 aa 24.9 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 335 aa 23.3 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor   359 aa 314 aa 26.1 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 406 aa 20.0 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 407 aa 19.4 %
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 314 aa 25.8 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Onchocerca volvulus Angiotensin II receptor   359 aa 294 aa 23.8 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor   359 aa 356 aa 24.2 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor   359 aa 303 aa 22.4 %
Onchocerca volvulus Angiotensin II receptor   359 aa 303 aa 25.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 337 aa 24.0 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II receptor   359 aa 327 aa 24.2 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor   359 aa 303 aa 22.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor   359 aa 311 aa 23.5 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0037 0.2536 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0017 0 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0037 0.2536 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0037 0.2536 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0037 0.2536 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0094 0.9578 0.5
Brugia malayi Carboxyl transferase domain containing protein 0.0094 0.9578 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0098 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0037 0.2536 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0098 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0017 0 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0098 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0037 0.2536 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0098 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0098 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.006 0.5408 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0037 0.2536 0.1741
Trypanosoma brucei acetyl-CoA carboxylase 0.0098 1 1
Chlamydia trachomatis biotin carboxylase 0.0034 0.2114 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0037 0.2536 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0037 0.2536 0.1741
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0037 0.2536 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0071 0.6669 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0071 0.6669 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of [125I]-AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries ChEMBL. 8515425
IC50 (binding) = 15 nM Inhibition of [125I]-AII binding to Angiotensin II receptor, type 1 of rat mesenteric arteries ChEMBL. 8515425
Kb (functional) = 220 nM Inhibition of angiotensin II induced vasoconstriction of rabbit aorta ChEMBL. 8515425
Kb (functional) = 220 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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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