TDR Targets

Basic information

Technical information

TDR Targets ID: 411853
Name: N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexano yl]piperazine-1-carbonyl]cyclopentyl]-2,4-dic hloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl ]benzenesulfonamide
MW: 747.775 | Formula: C36H48Cl2N6O5S
H donors: 2 H acceptors: 5 LogP: 4.73 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: CN(CCCC[C@@H](C(=O)N1CCN(CC1)C(=O)C1(CCCC1)NS(=O)(=O)c1ccc(c(c1Cl)COc1cccc2c1nc(C)cc2C)Cl)N)C
InChi: 1S/C36H48Cl2N6O5S/c1-24-22-25(2)40-33-26(24)10-9-12-30(33)49-23-27-28(37)13-14-31(32(27)38)50(47,48)41-36(15-6-7-16-36)35(46)44-20-18-43(19-21-44)34(45)29(39)11-5-8-17-42(3)4/h9-10,12-14,22,29,41H,5-8,11,15-21,23,39H2,1-4H3/t29-/m0/s1
InChiKey: TVKOKXCMTWXQGJ-LJAQVGFWSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

N-[1-[4-[(2S)-2-amino-6-(dimethylamino)hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]benzenesulfonamide
N-[1-[[4-[(2S)-2-amino-6-(dimethylamino)-1-oxohexyl]-1-piperazinyl]-oxomethyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]benzenesulfonamide
N-[1-[4-[(2S)-2-azanyl-6-(dimethylamino)hexanoyl]piperazin-1-yl]carbonylcyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
N-[1-[4-[(2S)-2-amino-6-dimethylaminohexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide
N-[1-[4-[(2S)-2-amino-6-dimethylamino-hexanoyl]piperazine-1-carbonyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]benzenesulfonamide
N-[1-[[4-[(2S)-2-amino-6-dimethylamino-1-oxohexyl]-1-piperazinyl]-oxomethyl]cyclopentyl]-2,4-dichloro-3-[(2,4-dimethyl-8-quinolyl)oxymethyl]benzenesulfonamide
N-[1-[4-[(2S)-2-amino-6-dimethylamino-hexanoyl]piperazin-1-yl]carbonylcyclopentyl]-2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]benzenesulfonamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Bradykinin B2 receptor	Starlite/ChEMBL	References
Homo sapiens	bradykinin receptor B2	Starlite/ChEMBL	References
Homo sapiens	bradykinin receptor B1	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 %
Onchocerca volvulus		Bradykinin B2 receptor	372 aa	383 aa	20.9 %
Echinococcus multilocularis	neuropeptide receptor	Bradykinin B2 receptor	372 aa	305 aa	24.6 %
Brugia malayi	putative neuropeptide receptor NPR1	Bradykinin B2 receptor	372 aa	312 aa	24.0 %
Loa Loa (eye worm)	neuropeptide F receptor	Bradykinin B2 receptor	372 aa	355 aa	21.4 %
Schistosoma japonicum	Rhodopsin, putative	Bradykinin B2 receptor	372 aa	323 aa	20.4 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Bradykinin B2 receptor	372 aa	335 aa	22.7 %
Onchocerca volvulus		Bradykinin B2 receptor	372 aa	323 aa	20.7 %
Onchocerca volvulus		Bradykinin B2 receptor	372 aa	305 aa	24.3 %
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	Bradykinin B2 receptor	372 aa	326 aa	22.7 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Bradykinin B2 receptor	372 aa	313 aa	19.2 %
Schistosoma mansoni	adenoreceptor	Bradykinin B2 receptor	372 aa	361 aa	21.1 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Bradykinin B2 receptor	372 aa	339 aa	23.9 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Bradykinin B2 receptor	372 aa	337 aa	25.5 %
Loa Loa (eye worm)	hypothetical protein	Bradykinin B2 receptor	372 aa	311 aa	23.5 %
Echinococcus granulosus	neuropeptide receptor	Bradykinin B2 receptor	372 aa	338 aa	24.0 %

Ranking Plot

Putative Targets List

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

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 29 %	Inhibition of BK-induced bronchoconstriction in Dunkin Hartley guinea pig at 300 nmol/kg, it	ChEMBL.	17266207
Activity (functional)	= 29 %	Inhibition of BK-induced bronchoconstriction in Dunkin Hartley guinea pig at 300 nmol/kg, it	ChEMBL.	17266207
Activity (functional)	= 67 %	Effect on BK-induced hypotension in Dunkin Hartley guinea pig at 300 nmol/kg, it	ChEMBL.	17266207
Activity (functional)	= 67 %	Effect on BK-induced hypotension in Dunkin Hartley guinea pig at 300 nmol/kg, it	ChEMBL.	17266207
Kd (functional)	= 9.1	Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells	ChEMBL.	17266207
Kd (functional)	= 9.8	Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle	ChEMBL.	17266207
Ki (binding)	= -8.8	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)	= 8.8	Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cells	ChEMBL.	17266207
pA2 (functional)	= 9.1	Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells	ChEMBL.	17266207
pA2 (functional)	= 9.8	Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle	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

ChEMBL: CHEMBL220595
PubChem: 9988753

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.

Detailed information for compound 411853