TDR Targets

Basic information

Technical information

TDR Targets ID: 433972
Name: 6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)p iperidin-4-yl]methylamino]-1-oxo-3-phenylprop an-2-yl]carbamoyl]cyclopentyl]-1-benzothiophe ne-2-carboxamide
MW: 648.83 | Formula: C36H45FN4O4S
H donors: 3 H acceptors: 3 LogP: 5.77 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)F)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1
InChi: 1S/C36H45FN4O4S/c37-29-9-8-28-21-32(46-31(28)22-29)34(43)40-36(14-4-5-15-36)35(44)39-30(20-25-6-2-1-3-7-25)33(42)38-23-26-10-16-41(17-11-26)24-27-12-18-45-19-13-27/h1-3,6-9,21-22,26-27,30H,4-5,10-20,23-24H2,(H,38,42)(H,39,44)(H,40,43)/t30-/m1/s1
InChiKey: HSUKCVLLCGNDMB-SSEXGKCCSA-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-[[(1R)-1-benzyl-2-oxo-2-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-fluoro-benzothiophene-2-carboxamide
N-[1-[[[(1R)-1-benzyl-2-oxo-2-[[1-(4-tetrahydropyranylmethyl)-4-piperidinyl]methylamino]ethyl]amino]-oxomethyl]cyclopentyl]-6-fluoro-2-benzothiophenecarboxamide
6-fluoro-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenyl-propan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
N-[1-[[(1R)-1-benzyl-2-keto-2-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-fluoro-benzothiophene-2-carboxamide
6-fluoro-N-[1-[[(1R)-2-oxo-1-(phenylmethyl)-2-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]benzothiophene-2-carboxamide
6-fluoro-N-[1-[oxo-[[(1R)-2-oxo-1-(phenylmethyl)-2-[[1-(4-tetrahydropyranylmethyl)-4-piperidinyl]methylamino]ethyl]amino]methyl]cyclopentyl]-2-benzothiophenecarboxamide
N-[1-[[(1R)-1-(benzyl)-2-keto-2-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-fluoro-benzothiophene-2-carboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tachykinin receptor 2	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	PST-A protein	0.0079	0.641	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0079	0.641	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.4405	0.4405
Brugia malayi	PHD-finger family protein	0.0028	0.1402	0.1402
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.4655	0.4655
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.2488	0.2488
Plasmodium falciparum	lysophospholipase, putative	0.0079	0.641	1
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0079	0.641	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.4405	0.6872
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0014	0	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.1985	0.1985
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.4405	0.6872
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4655	0.4655
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0116	1	1
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0014	0	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.4405	0.6872
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4655	0.4655
Plasmodium falciparum	lysophospholipase, putative	0.0079	0.641	1
Brugia malayi	Bromodomain containing protein	0.0028	0.1402	0.1402
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.1985	0.1985
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.4405	0.6872
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.7712	0.7712
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4655	0.4655
Trichomonas vaginalis	conserved hypothetical protein	0.0079	0.641	0.5
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.1402	0.1402
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.1402	0.1402
Brugia malayi	TAR-binding protein	0.0061	0.4655	0.4655
Leishmania major	monoglyceride lipase, putative	0.0079	0.641	1
Echinococcus multilocularis	peregrin	0.0028	0.1402	0.1402
Plasmodium falciparum	esterase, putative	0.0079	0.641	1
Brugia malayi	jmjC domain containing protein	0.0034	0.1985	0.1985
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.4405	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.1985	0.1985
Brugia malayi	RNA binding protein	0.0061	0.4655	0.4655
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.1402	0.2187
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.1402	0.1402
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.4655	0.4655
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0079	0.641	0.5
Echinococcus granulosus	peregrin	0.0028	0.1402	0.1402
Plasmodium falciparum	phd finger protein, putative	0.0028	0.1402	0.2187
Trypanosoma cruzi	monoglyceride lipase, putative	0.0079	0.641	1
Giardia lamblia	PHD finger protein 15	0.0028	0.1402	0.5
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.1402	0.1402
Onchocerca volvulus	Alhambra homolog	0.0028	0.1402	0.5
Loa Loa (eye worm)	hypothetical protein	0.0048	0.3383	0.3383
Schistosoma mansoni	fatty-acid amide hydrolase	0.0116	1	1
Mycobacterium ulcerans	lysophospholipase	0.0079	0.641	1
Brugia malayi	jmjC domain containing protein	0.0093	0.7712	0.7712
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0079	0.641	0.5
Mycobacterium tuberculosis	Possible lysophospholipase	0.0079	0.641	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.1985	0.1985
Schistosoma mansoni	amidase	0.0116	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.2488	0.2488
Schistosoma mansoni	hypothetical protein	0.0028	0.1402	0.1402
Plasmodium falciparum	lysophospholipase, putative	0.0079	0.641	1
Trypanosoma brucei	monoglyceride lipase, putative	0.0079	0.641	1
Trichomonas vaginalis	conserved hypothetical protein	0.0079	0.641	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.4405	0.6872
Loa Loa (eye worm)	RNA binding protein	0.0061	0.4655	0.4655
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0116	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4655	0.4655
Entamoeba histolytica	hydrolase, alpha/beta fold family domain containing protein	0.0079	0.641	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.5845	0.5845
Mycobacterium leprae	POSSIBLE LYSOPHOSPHOLIPASE	0.0079	0.641	1
Trypanosoma brucei	monoglyceride lipase, putative	0.0079	0.641	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0079	0.641	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.4405	0.4405
Mycobacterium ulcerans	hypothetical protein	0.0079	0.641	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.4405	0.4405
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1402	0.1402
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0014	0	0.5
Echinococcus granulosus	tar DNA binding protein	0.0061	0.4655	0.4655
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.4655	0.4655
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.4355	0.4355
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0079	0.641	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.4655	0.4655
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.4655	0.4655
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0079	0.641	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.7712	0.7712
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.1985	0.1985
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0116	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.4405	0.4405
Loa Loa (eye worm)	hypothetical protein	0.0116	1	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0116	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -9.63	Displacement of [125I]neurokinin A from human recombinant NK2 receptor	ChEMBL.	17850056
Log Ki (binding)	= 9.63	Displacement of [125I]neurokinin A from human recombinant NK2 receptor	ChEMBL.	17850056
Papp (ADMET)	= 0.3 10^-6 cm/s	Apparent permeability across human Caco2 cells	ChEMBL.	17850056
Papp (ADMET)	= 0.3 10^-6 cm/s	Apparent permeability across human Caco2 cells	ChEMBL.	17850056
pKb (functional)	= 8.6	Antagonist activity at NK2 receptor in Dunkin Hartley guinea pig circular smooth muscles assessed as effect on [betaAla8]NKA(4-10) induced contractions	ChEMBL.	17850056
pKb (functional)	= 8.6	Antagonist activity at NK2 receptor in Dunkin Hartley guinea pig circular smooth muscles assessed as effect on [betaAla8]NKA(4-10) induced contractions	ChEMBL.	17850056

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: CHEMBL395971
PubChem: 23627058

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 433972