Detailed information for compound 430190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.06 | Formula: C26H32ClFN2O3S
  • H donors: 1 H acceptors: 2 LogP: 5.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(c(c1)S(=O)(=O)N[C@@H]1CC[C@@H](CC1)N1CCC(CC1)c1ccccc1OC1CC1)F
  • InChi: 1S/C26H32ClFN2O3S/c27-19-5-12-24(28)26(17-19)34(31,32)29-20-6-8-21(9-7-20)30-15-13-18(14-16-30)23-3-1-2-4-25(23)33-22-10-11-22/h1-5,12,17-18,20-22,29H,6-11,13-16H2/t20-,21+
  • InChiKey: LVDRNYWTLKUNNT-OYRHEFFESA-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 1D Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
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
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0435 1 1
Plasmodium vivax glutathione reductase, putative 0.0199 0.3705 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.0435 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0435 1 1
Plasmodium falciparum cGMP-dependent protein kinase 0.0435 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0069 0.0244 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0199 0.3705 1
Echinococcus granulosus cGMP dependent protein kinase 1 0.0435 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0069 0.0244 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0069 0.0244 0.0244
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0069 0.0244 0.5
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0435 1 1
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0435 1 1
Plasmodium falciparum glutathione reductase 0.0199 0.3705 0.3548
Treponema pallidum NADH oxidase 0.0069 0.0244 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0069 0.0244 0.5
Echinococcus multilocularis expressed conserved protein 0.0435 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0199 0.3705 0.3548
Leishmania major trypanothione reductase 0.0199 0.3705 1
Echinococcus granulosus cGMP dependent protein kinase 0.0435 1 1
Toxoplasma gondii thioredoxin reductase 0.0199 0.3705 0.3548
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0069 0.0244 0.066
Schistosoma mansoni amine GPCR 0.0411 0.9383 0.9383
Plasmodium falciparum thioredoxin reductase 0.0199 0.3705 0.3548
Mycobacterium ulcerans hypothetical protein 0.0432 0.9928 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0069 0.0244 0.066
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0069 0.0244 0.5
Brugia malayi glutathione reductase 0.0199 0.3705 0.3548
Plasmodium vivax thioredoxin reductase, putative 0.0199 0.3705 1
Schistosoma mansoni serine/threonine protein kinase 0.0435 1 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0069 0.0244 0.066
Trichomonas vaginalis mercuric reductase, putative 0.0069 0.0244 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0069 0.0244 0.066
Trypanosoma brucei trypanothione reductase 0.0199 0.3705 1
Loa Loa (eye worm) AGC/PKG protein kinase 0.0435 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0199 0.3705 1
Trichomonas vaginalis glutathione reductase, putative 0.0069 0.0244 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0199 0.3705 0.3548
Brugia malayi Thioredoxin reductase 0.0199 0.3705 0.3548

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.8 nM Binding affinity to human cloned adrenergic alpha1a receptor ChEMBL. 17517507
Ki (binding) = 1.8 nM Binding affinity to human cloned adrenergic alpha1a receptor ChEMBL. 17517507
Ki (binding) = 2.1 nM Binding affinity to human cloned adrenergic alpha1d receptor ChEMBL. 17517507
Ki (binding) = 2.1 nM Binding affinity to human cloned adrenergic alpha1d receptor ChEMBL. 17517507
Ki (binding) = 107 nM Binding affinity to human cloned adrenergic alpha1b receptor ChEMBL. 17517507
Ki (binding) = 107 nM Binding affinity to human cloned adrenergic alpha1b receptor ChEMBL. 17517507
Ki (binding) = 187 nM Binding affinity for dopamine D2 receptor ChEMBL. 17517507
Ki (binding) = 187 nM Binding affinity for dopamine D2 receptor ChEMBL. 17517507

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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