Detailed information for compound 411571

Basic information

Technical information
  • TDR Targets ID: 411571
  • Name: [6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquino lin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclo pentanecarbonyl]piperazin-1-yl]-6-oxohexyl]-t rimethylazanium
  • MW: 747.794 | Formula: C37H50Cl2N5O5S+
  • H donors: 1 H acceptors: 5 LogP: 5.56 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cc(C)c2c(n1)c(ccc2)OCc1c(Cl)ccc(c1Cl)S(=O)(=O)NC1(CCCC1)C(=O)N1CCN(CC1)C(=O)CCCCC[N+](C)(C)C
  • InChi: 1S/C37H50Cl2N5O5S/c1-26-24-27(2)40-35-28(26)12-11-13-31(35)49-25-29-30(38)15-16-32(34(29)39)50(47,48)41-37(17-8-9-18-37)36(46)43-21-19-42(20-22-43)33(45)14-7-6-10-23-44(3,4)5/h11-13,15-16,24,41H,6-10,14,17-23,25H2,1-5H3/q+1
  • InChiKey: IXBJGIDDOVBBHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-oxo-hexyl]-trimethyl-ammonium
  • [6-[4-[[1-[[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylamino]cyclopentyl]-oxomethyl]-1-piperazinyl]-6-oxohexyl]-trimethylammonium
  • [6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]cyclopentyl]carbonylpiperazin-1-yl]-6-oxo-hexyl]-trimethyl-azanium
  • [6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazino]-6-keto-hexyl]-trimethyl-ammonium
  • [6-[4-[1-[[2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]phenyl]sulfonylamino]cyclopentanecarbonyl]piperazin-1-yl]-6-keto-hexyl]-trimethyl-ammonium

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bradykinin receptor B1 Starlite/ChEMBL References
Homo sapiens bradykinin receptor B2 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
Echinococcus granulosus pyroglutamylated rfamide peptide receptor bradykinin receptor B2 391 aa 354 aa 19.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0047 0.0171 0.0197
Loa Loa (eye worm) cAMP-dependent protein kinase regulatory subunit 0.0031 0.005 0.0307
Schistosoma mansoni voltage-gated potassium channel 0.0068 0.034 0.0391
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0047 0.0171 0.0171
Entamoeba histolytica kinesin, putative 0.0171 0.1132 0.5
Leishmania major regulatory subunit of protein kinase a-like protein 0.0031 0.005 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0047 0.0171 0.0171
Leishmania major hypothetical protein, conserved 0.0031 0.005 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0068 0.034 0.0391
Echinococcus granulosus hyperpolarization activated cyclic 0.0047 0.0171 0.0171
Echinococcus granulosus voltage gated potassium channel 0.0068 0.034 0.034
Mycobacterium ulcerans hypothetical protein 0.0031 0.005 0.5
Echinococcus multilocularis kinesin family 1 0.1313 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.005 0.5
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0031 0.005 0.5
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0031 0.005 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0236 0.1642 1
Mycobacterium ulcerans hypothetical protein 0.0031 0.005 0.5
Leishmania major protein kinase A regulatory subunit, putative 0.0031 0.005 0.5
Mycobacterium ulcerans hypothetical protein 0.0031 0.005 0.5
Treponema pallidum cyclic nucleotide binding protein 0.0031 0.005 0.5
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0031 0.005 0.5
Trypanosoma cruzi cAMP binding protein, putative 0.0031 0.005 0.5
Leishmania major protein kinase, putative 0.0031 0.005 0.5
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0031 0.005 0.005
Echinococcus granulosus cAMP dependent protein kinase regulatory 0.0031 0.005 0.005
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0047 0.0171 0.0197
Leishmania major protein kinase, putative 0.0031 0.005 0.5
Echinococcus granulosus cAMP dependent protein kinase type I beta 0.0031 0.005 0.005
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0047 0.0171 0.082
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0031 0.005 0.0058
Mycobacterium tuberculosis Conserved hypothetical protein 0.0031 0.005 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0031 0.005 0.0058
Schistosoma mansoni similar to Protein C20orf152 homolog 0.0031 0.005 0.0058
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0031 0.005 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0047 0.0171 0.0171
Schistosoma mansoni camp-dependent protein kinase type II-alpha regulatory subunit 0.0031 0.005 0.0058
Trypanosoma brucei cAMP binding protein, putative 0.0031 0.005 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0047 0.0171 0.0171
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0047 0.0171 0.1041
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0236 0.1642 0.1642
Trypanosoma brucei cAMP response protein 1, putative 0.0031 0.005 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0258 0.1811 0.2087
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0031 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.0068 0.034 0.2067
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0047 0.0171 0.0171
Loa Loa (eye worm) hypothetical protein 0.0047 0.0171 0.1041
Mycobacterium ulcerans regulatory protein 0.0031 0.005 0.5
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0047 0.0171 0.0171
Echinococcus multilocularis cAMP dependent protein kinase type I beta 0.0031 0.005 0.005
Schistosoma mansoni cyclic nucleotide-gated ion channel 0.0031 0.005 0.0058
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0236 0.1642 0.1642
Schistosoma mansoni hypothetical protein 0.1142 0.8676 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.005 0.0307
Schistosoma mansoni voltage-gated potassium channel 0.0258 0.1811 0.2087
Schistosoma mansoni kinesin eg-5 0.0171 0.1132 0.1305
Brugia malayi N-terminal motif family protein 0.0031 0.005 0.0307
Echinococcus granulosus cGMP dependent protein kinase 1 0.0031 0.005 0.005
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0221 0.1522 1
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0031 0.005 0.0307
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0031 0.005 0.5
Schistosoma mansoni 60S ribosomal protein L21 0.0037 0.0097 0.0112
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0068 0.034 0.2067
Brugia malayi cAMP-dependent protein kinase regulatory chain, putative 0.0031 0.005 0.0307
Treponema pallidum cyclic nucleotide binding protein 0.0031 0.005 0.5
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0047 0.0171 0.0197
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0031 0.005 0.005
Trypanosoma cruzi cAMP response protein 1 0.0031 0.005 0.5
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0031 0.005 0.005
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0068 0.034 0.034
Plasmodium vivax kinesin-5 0.0171 0.1132 1
Trypanosoma cruzi protein kinase A regulatory subunit 0.0031 0.005 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0221 0.1522 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0047 0.0171 0.0171
Echinococcus granulosus cAMP dependent protein kinase type II regulatory 0.0031 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.0205 0.14 0.8525
Brugia malayi Egg laying defective protein 4 0.0031 0.005 0.0307
Trypanosoma cruzi cAMP response protein 1, putative 0.0031 0.005 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0031 0.005 0.0058
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0031 0.005 0.5
Trypanosoma brucei protein kinase A regulatory subunit 0.0031 0.005 0.5
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0031 0.005 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0068 0.034 0.034
Treponema pallidum catabolite gene activator 0.0031 0.005 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0047 0.0171 0.1041
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0031 0.005 0.0058
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0031 0.005 0.0058
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0031 0.005 1
Echinococcus multilocularis cAMP dependent protein kinase regulatory 0.0031 0.005 0.005
Echinococcus granulosus hyperpolarization activated cyclic 0.0047 0.0171 0.0171
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0031 0.005 0.5
Giardia lamblia Kinesin-5 0.0171 0.1132 1
Onchocerca volvulus 0.0031 0.005 1
Plasmodium falciparum kinesin-5 0.0171 0.1132 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0068 0.034 0.034
Schistosoma mansoni serine/threonine protein kinase 0.0031 0.005 0.0058
Treponema pallidum catabolite gene activator (Crp) 0.0031 0.005 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.005 0.0058
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0047 0.0171 0.0197
Mycobacterium ulcerans transcriptional regulatory protein 0.0031 0.005 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0031 0.005 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0031 0.005 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0171 0.1132 0.6893
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0031 0.005 0.005
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0031 0.005 0.0058
Mycobacterium ulcerans transmembrane transport protein 0.0031 0.005 0.5
Echinococcus multilocularis cAMP dependent protein kinase type II regulatory 0.0031 0.005 0.005
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0047 0.0171 0.082
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0031 0.005 0.5
Echinococcus multilocularis expressed conserved protein 0.0031 0.005 0.005
Trypanosoma cruzi Flagellar Member 6 0.0031 0.005 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0031 0.005 0.005
Loa Loa (eye worm) hypothetical protein 0.0031 0.005 0.0307
Echinococcus granulosus cGMP dependent protein kinase 1 0.0031 0.005 0.005
Leishmania major hypothetical protein, unknown function 0.0031 0.005 0.5
Leishmania major cyclic nucleotide-binding protein-like protein 0.0031 0.005 0.5
Mycobacterium ulcerans hypothetical protein 0.0031 0.005 0.5
Schistosoma mansoni camp-dependent protein kinase type II regulatory subunit 0.0031 0.005 0.0058
Echinococcus multilocularis hyperpolarization activated cyclic 0.0047 0.0171 0.0171
Brugia malayi Cyclic-nucleotide gated cation channel 0.0047 0.0171 0.1041
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0031 0.005 0.0058
Brugia malayi Kinesin motor domain containing protein 0.0171 0.1132 0.6893
Echinococcus granulosus patatin phospholipase domain containing protein 0.0031 0.005 0.005
Schistosoma mansoni voltage-gated potassium channel 0.0037 0.0097 0.0112
Toxoplasma gondii kinesin motor domain-containing protein 0.0171 0.1132 1
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0031 0.005 0.0058
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0031 0.005 0.0058
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0236 0.1642 1
Leishmania major hypothetical protein, conserved 0.0031 0.005 0.5
Loa Loa (eye worm) AGC/PKG protein kinase 0.0031 0.005 0.0307
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0047 0.0171 0.0197
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.0171 0.0197
Mycobacterium tuberculosis Conserved hypothetical protein 0.0031 0.005 0.5
Echinococcus granulosus cGMP dependent protein kinase 0.0031 0.005 0.005
Brugia malayi Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog 0.0031 0.005 0.0307
Leishmania major hypothetical protein, conserved 0.0031 0.005 0.5
Trypanosoma brucei Flagellar Member 6 0.0031 0.005 0.5
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0047 0.0171 0.0171
Onchocerca volvulus 0.0031 0.005 1
Schistosoma mansoni camp-dependent protein kinase regulatory chain 0.0031 0.005 0.0058
Mycobacterium tuberculosis Conserved protein 0.0031 0.005 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8.3 Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells ChEMBL. 17266207
Ki (binding) = -9.3 Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells ChEMBL. 17266207
Ki (binding) < -5 Binding affinity to human bradykinin B1 receptor ChEMBL. 17266207
Log Ki (binding) < 5 Binding affinity to human bradykinin B1 receptor ChEMBL. 17266207
Log Ki (binding) = 9.3 Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells ChEMBL. 17266207
pA2 (functional) = 8.3 Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells ChEMBL. 17266207

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.