Detailed information for compound 1470638

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.496 | Formula: C20H26N2O5S
  • H donors: 2 H acceptors: 2 LogP: 2.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1S(=O)(=O)N)C[C@H](NC[C@@H]1Oc2ccccc2O[C@@H]1C)C
  • InChi: 1S/C20H26N2O5S/c1-13(10-15-8-9-18(25-3)20(11-15)28(21,23)24)22-12-19-14(2)26-16-6-4-5-7-17(16)27-19/h4-9,11,13-14,19,22H,10,12H2,1-3H3,(H2,21,23,24)/t13-,14-,19+/m1/s1
  • InChiKey: QXNTWXQFMCUIBK-LPMFXHHGSA-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
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Rattus norvegicus Alpha-1a adrenergic receptor Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References
Rattus norvegicus Alpha-1d adrenergic receptor Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1D Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.5 %
Echinococcus granulosus rhodopsin orphan GPCR Alpha-1a adrenergic receptor   466 aa 418 aa 20.3 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 398 aa 21.4 %
Echinococcus multilocularis g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 414 aa 20.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Alpha-1a adrenergic receptor   466 aa 443 aa 31.2 %
Echinococcus granulosus g protein coupled receptor Alpha-1a adrenergic receptor   466 aa 399 aa 20.8 %
Echinococcus granulosus biogenic amine 5HT receptor Alpha-1a adrenergic receptor   466 aa 418 aa 30.4 %
Schistosoma japonicum FMRFamide receptor, putative Alpha-1a adrenergic receptor   466 aa 374 aa 19.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Alpha-1a adrenergic receptor   466 aa 386 aa 31.6 %
Echinococcus multilocularis neuropeptide Y receptor Alpha-1a adrenergic receptor   466 aa 419 aa 19.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.004 0.0083 0.4172
Onchocerca volvulus 0.004 0.0083 0.5
Onchocerca volvulus 0.004 0.0083 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0083 0.4172
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0199 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0083 0.4172
Loa Loa (eye worm) hypothetical protein 0.004 0.0083 0.4172
Loa Loa (eye worm) PAN domain-containing protein 0.004 0.0083 0.4172
Onchocerca volvulus 0.004 0.0083 0.5
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Onchocerca volvulus 0.004 0.0083 0.5
Loa Loa (eye worm) PAN domain-containing protein 0.004 0.0083 0.4172
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Loa Loa (eye worm) hypothetical protein 0.004 0.0083 0.4172
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Loa Loa (eye worm) PAN domain-containing protein 0.004 0.0083 0.4172
Onchocerca volvulus 0.004 0.0083 0.5
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Loa Loa (eye worm) PAN domain-containing protein 0.004 0.0083 0.4172
Onchocerca volvulus 0.004 0.0083 0.5
Onchocerca volvulus 0.004 0.0083 0.5
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0199 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0199 1
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Brugia malayi PAN domain containing protein 0.004 0.0083 0.4172
Onchocerca volvulus 0.004 0.0083 0.5
Toxoplasma gondii PAN domain-containing protein 0.0623 0.7527 1
Onchocerca volvulus 0.004 0.0083 0.5
Onchocerca volvulus 0.004 0.0083 0.5
Loa Loa (eye worm) PAN domain-containing protein 0.004 0.0083 0.4172
Loa Loa (eye worm) hypothetical protein 0.004 0.0083 0.4172
Onchocerca volvulus 0.004 0.0083 0.5
Toxoplasma gondii PAN domain-containing protein 0.0623 0.7527 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0083 0.4172
Loa Loa (eye worm) hypothetical protein 0.0049 0.0199 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.67 Antagonist activity at Alpha-1D adrenoceptor in Wistar rat thoracic aorta assessed as noradrenaline induced contractions after 30 mins ChEMBL. 20934789
Kd (functional) = 7.79 Antagonist activity at alpha1A adrenoceptor in Wistar rat vas deferens assessed as noradrenaline induced contractions after 30 mins ChEMBL. 20934789
Ki (binding) = 7.5 Displacement of [3H]prazosin from human Alpha-1B adrenoceptor expressed in CHO cells ChEMBL. 20934789
Ki (binding) = 7.81 Displacement of [3H]prazosin from human Alpha-1D adrenoceptor expressed in CHO cells ChEMBL. 20934789
Ki (binding) = 7.94 Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells ChEMBL. 20934789
pKb (functional) = 7.76 Antagonist activity at Alpha-1B adrenoceptor in Wistar rat spleen assessed as phenylephrine induced contractions after 30 mins ChEMBL. 20934789

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

1 literature reference was collected for this gene.

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