Detailed information for compound 456832

Basic information

Technical information
  • TDR Targets ID: 456832
  • Name: quinolin-8-yl 3-(azepan-1-ylsulfonyl)benzoate
  • MW: 410.486 | Formula: C22H22N2O4S
  • H donors: 0 H acceptors: 4 LogP: 3.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCCCCC1)Oc1cccc2c1nccc2
  • InChi: 1S/C22H22N2O4S/c25-22(28-20-12-6-8-17-10-7-13-23-21(17)20)18-9-5-11-19(16-18)29(26,27)24-14-3-1-2-4-15-24/h5-13,16H,1-4,14-15H2
  • InChiKey: DJIGPRSZPSXIPZ-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 8-quinolyl 3-(azepan-1-ylsulfonyl)benzoate
  • 3-(1-azepanylsulfonyl)benzoic acid 8-quinolyl ester
  • 3-(azepan-1-ylsulfonyl)benzoic acid 8-quinolyl ester
  • Oprea1_194117
  • Oprea1_461246
  • BAS 01257606
  • ZINC00716638
  • 3-(Azepane-1-sulfonyl)-benzoic acid quinolin-8-yl ester
  • AG-205/37245055
  • A2127/0089265

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 1 (brain) 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni serine/threonine protein kinase 0.0165 0.4367 0.8928
Schistosoma mansoni serine/threonine protein kinase 0.0174 0.4891 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0174 0.4891 0.4891
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0165 0.4367 1
Trypanosoma cruzi cdc2-related kinase 1 0.0091 0.0086 0.0198
Echinococcus multilocularis enhancer of mRNA decapping protein 4 0.0161 0.4148 0.95
Echinococcus multilocularis cyclin dependent kinase 0.0091 0.0086 0.0198
Brugia malayi cAMP-dependent protein kinase catalytic subunit, putative 0.0165 0.4367 0.4367
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0165 0.4367 1
Loa Loa (eye worm) AGC/PKA protein kinase 0.0165 0.4367 0.4367
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0165 0.4367 1
Plasmodium falciparum cAMP-dependent protein kinase catalytic subunit 0.0165 0.4367 1
Giardia lamblia Kinase, AGC PKA 0.0165 0.4367 1
Trichomonas vaginalis CMGC family protein kinase 0.0091 0.0086 0.0198
Loa Loa (eye worm) cyclin domain-containing protein 0.0262 1 1
Brugia malayi cell division control protein 2 homolog 0.0091 0.0086 0.0086
Brugia malayi Protein kinase domain containing protein 0.0174 0.4891 0.4891
Toxoplasma gondii AGC kinase 0.0165 0.4367 1
Schistosoma mansoni serine/threonine protein kinase 0.0165 0.4367 0.8928
Plasmodium falciparum protein kinase 5 0.0091 0.0086 0.0198
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0165 0.4367 1
Leishmania major protein kinase A catalytic subunit isoform 1 0.0165 0.4367 1
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0086 0.0177
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0165 0.4367 1
Trypanosoma brucei protein kinase A catalytic subunit, putative 0.0165 0.4367 1
Giardia lamblia Kinase, CMGC CDK 0.0091 0.0086 0.0198
Trypanosoma brucei cdc2-related kinase 1 0.0091 0.0086 0.0198
Onchocerca volvulus 0.009 0 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0091 0.0086 0.0086
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0165 0.4367 1
Echinococcus granulosus cyclin dependent kinase 0.0091 0.0086 0.0198
Echinococcus multilocularis cyclin dependent kinase 5 0.0091 0.0086 0.0198
Echinococcus multilocularis cyclin dependent kinase 1 0.0091 0.0086 0.0198
Loa Loa (eye worm) hypothetical protein 0.0165 0.4367 0.4367
Trypanosoma cruzi cdc2-related kinase 3 0.0091 0.0086 0.0198
Giardia lamblia Kinase, CMGC CDK 0.0091 0.0086 0.0198
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0091 0.0086 0.0086
Echinococcus granulosus cAMP dependent protein kinase catalytic subunit 0.0165 0.4367 1
Echinococcus granulosus enhancer of mRNA decapping protein 4 0.0161 0.4148 0.95
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.0086 0.0177
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0091 0.0086 0.0086
Trypanosoma brucei cdc2-related kinase 3 0.0091 0.0086 0.0198
Leishmania major protein kinase A catalytic subunit 0.0165 0.4367 1
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 2 0.0165 0.4367 1
Trypanosoma cruzi cdc2-related kinase 1 0.0091 0.0086 0.0198
Toxoplasma gondii AGC kinase 0.0165 0.4367 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 1 0.0165 0.4367 1
Trichomonas vaginalis AGC family protein kinase 0.0165 0.4367 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0165 0.4367 1
Trypanosoma brucei cAMP-dependent protein kinase catalytic subunit 1 0.0165 0.4367 1
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 3 0.0165 0.4367 1
Leishmania major protein kinase A catalytic subunit isoform 2 0.0165 0.4367 1
Echinococcus granulosus cyclin dependent kinase 1 0.0091 0.0086 0.0198
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0091 0.0086 0.0198
Schistosoma mansoni serine/threonine protein kinase 0.0165 0.4367 0.8928
Entamoeba histolytica cell division protein kinase 2, putative 0.0091 0.0086 0.0198
Trypanosoma cruzi cAMP-dependent protein kinase catalytic subunit 2 0.0165 0.4367 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0091 0.0086 0.0198
Brugia malayi Protein kinase domain containing protein 0.0091 0.0086 0.0086
Trypanosoma cruzi cdc2-related kinase 3 0.0091 0.0086 0.0198
Echinococcus multilocularis cyclin dependent kinase 1 0.0091 0.0086 0.0198
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0091 0.0086 0.0198
Toxoplasma gondii protein kinase, cAMP-dependent, catalytic chain 0.0165 0.4367 1
Plasmodium vivax cAMP-dependent protein kinase catalytic subunit, putative 0.0165 0.4367 1
Trichomonas vaginalis CMGC family protein kinase 0.0091 0.0086 0.0198
Loa Loa (eye worm) AGC/PKA protein kinase 0.0165 0.4367 0.4367
Trichomonas vaginalis CMGC family protein kinase 0.0091 0.0086 0.0198
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0091 0.0086 0.0198
Echinococcus granulosus cyclin dependent kinase 5 0.0091 0.0086 0.0198
Echinococcus multilocularis cAMP dependent protein kinase catalytic subunit 0.0165 0.4367 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0165 0.4367 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -6.7 Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17027269
IC50 (binding) = -7.3 Binding affinity to human recombinant CB1 receptor ChEMBL. 17027269
Log EC50 (functional) = 6.7 Agonist activity at human recombinant CB1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 17027269
Log IC50 (binding) = 7.3 Binding affinity to human recombinant CB1 receptor ChEMBL. 17027269

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.