Detailed information for compound 34535

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.475 | Formula: C21H22N2O4S
  • H donors: 2 H acceptors: 4 LogP: 2.96 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSc1ncc(n1Cc1ccc(cc1)OCc1ccccc1C(=O)O)CO
  • InChi: 1S/C21H22N2O4S/c1-2-28-21-22-11-17(13-24)23(21)12-15-7-9-18(10-8-15)27-14-16-5-3-4-6-19(16)20(25)26/h3-11,24H,2,12-14H2,1H3,(H,25,26)
  • InChiKey: JIQKIYJWJXUEEB-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 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
Onchocerca volvulus Angiotensin II receptor   359 aa 314 aa 25.8 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor   359 aa 314 aa 20.1 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor   359 aa 364 aa 20.9 %
Onchocerca volvulus Angiotensin II receptor   359 aa 386 aa 24.9 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
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 neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.3 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor   359 aa 356 aa 24.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor   359 aa 311 aa 23.5 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 337 aa 24.0 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor   359 aa 299 aa 25.1 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 330 aa 26.7 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor   359 aa 303 aa 22.4 %
Onchocerca volvulus Angiotensin II receptor   359 aa 312 aa 19.2 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 334 aa 23.7 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor   359 aa 352 aa 20.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor   359 aa 336 aa 22.3 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor   359 aa 308 aa 22.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor   359 aa 346 aa 18.2 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 335 aa 23.3 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.0 %
Onchocerca volvulus Angiotensin II receptor   359 aa 303 aa 25.1 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor   359 aa 303 aa 22.4 %
Echinococcus multilocularis 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 %
Onchocerca volvulus Angiotensin II receptor   359 aa 395 aa 23.0 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II receptor   359 aa 327 aa 24.2 %
Schistosoma mansoni adenoreceptor Angiotensin II receptor   359 aa 329 aa 24.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor   359 aa 314 aa 26.1 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor   359 aa 295 aa 27.5 %
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
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.1396 0.3125
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.073 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.7869 1
Mycobacterium tuberculosis Probable reductase 0.0107 0.7039 0.8837
Onchocerca volvulus 0.0006 0 0.5
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.1396 1
Treponema pallidum NADH oxidase 0.0016 0.073 0.5
Onchocerca volvulus 0.0006 0 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.073 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.073 0.5
Echinococcus multilocularis flap endonuclease 1 0.0026 0.1396 0.4879
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.7039 0.8837
Onchocerca volvulus 0.0006 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.2861 1
Schistosoma mansoni flap endonuclease-1 0.0023 0.1223 0.1223
Echinococcus granulosus flap endonuclease 1 0.0026 0.1396 0.4879
Onchocerca volvulus 0.0006 0 0.5
Brugia malayi Flap endonuclease-1 0.0026 0.1396 0.4879
Onchocerca volvulus 0.0006 0 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.2861 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.7869 1
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.1396 0.3125
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.073 0.2552
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.073 0.5
Onchocerca volvulus 0.0006 0 0.5
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.043 0.1503
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.7039 0.8837
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.073 0.5
Onchocerca volvulus 0.0006 0 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.7869 1
Toxoplasma gondii thioredoxin reductase 0.0047 0.2861 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.2861 0.2985
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.1396 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.7039 0.8837
Plasmodium falciparum glutathione reductase 0.0047 0.2861 1
Leishmania major trypanothione reductase 0.0047 0.2861 1
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.2861 1
Plasmodium falciparum flap endonuclease 1 0.0026 0.1396 0.3125
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.2861 1
Plasmodium vivax glutathione reductase, putative 0.0047 0.2861 1
Onchocerca volvulus 0.0006 0 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.073 0.2552
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.1396 0.4879
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.073 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.043 0.1503
Plasmodium falciparum thioredoxin reductase 0.0047 0.2861 1
Entamoeba histolytica Flap nuclease, putative 0.0026 0.1396 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.073 0.2552
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.1396 0.3125
Brugia malayi glutathione reductase 0.0047 0.2861 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.7039 0.8837
Loa Loa (eye worm) glutathione reductase 0.0047 0.2861 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.1396 0.3125
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.7869 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.7039 0.8837
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.1396 0.3125
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.2861 1
Brugia malayi Thioredoxin reductase 0.0047 0.2861 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.073 0.073
Trypanosoma brucei trypanothione reductase 0.0047 0.2861 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 12 uM Ability to displace [3H]-AII (2 nM) from its specific binding sites in rat adrenal cortical microsome preparation ChEMBL. 2329554
IC50 (binding) = 12 uM Ability to displace [3H]-AII (2 nM) from its specific binding sites in rat adrenal cortical microsome preparation ChEMBL. 2329554

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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