Detailed information for compound 433975

Basic information

Technical information
  • TDR Targets ID: 433975
  • Name: 6-bromo-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)pi peridin-4-yl]methylamino]-1-oxo-3-phenylpropa n-2-yl]carbamoyl]cyclopentyl]-1-benzothiophen e-2-carboxamide
  • MW: 709.736 | Formula: C36H45BrN4O4S
  • H donors: 3 H acceptors: 3 LogP: 6.36 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@H](NC(=O)C1(CCCC1)NC(=O)c1cc2c(s1)cc(cc2)Br)Cc1ccccc1)NCC1CCN(CC1)CC1CCOCC1
  • InChi: 1S/C36H45BrN4O4S/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: GXMJPZKEIQCJRX-SSEXGKCCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[1-[[(1R)-1-benzyl-2-oxo-2-[[1-(tetrahydropyran-4-ylmethyl)-4-piperidyl]methylamino]ethyl]carbamoyl]cyclopentyl]-6-bromo-benzothiophene-2-carboxamide
  • N-[1-[[[(1R)-1-benzyl-2-oxo-2-[[1-(4-tetrahydropyranylmethyl)-4-piperidinyl]methylamino]ethyl]amino]-oxomethyl]cyclopentyl]-6-bromo-2-benzothiophenecarboxamide
  • 6-bromo-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-bromo-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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0146 0.8262 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.3618 1
Onchocerca volvulus 0.0146 0.8262 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0049 0.21 0.21
Plasmodium falciparum lysophospholipase, putative 0.0073 0.3618 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.3618 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.078 0.1731
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0185 0.0224
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0185 0.5
Mycobacterium ulcerans lysophospholipase 0.0073 0.3618 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0049 0.21 0.2542
Plasmodium falciparum lysophospholipase, putative 0.0073 0.3618 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.078 0.1731
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.3618 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.2199 0.2662
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.3618 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.2081 0.2518
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2199 0.2199
Leishmania major hypothetical protein, conserved 0.0028 0.078 0.1731
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0049 0.21 0.21
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.2199 0.2199
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.2199 0.2199
Schistosoma mansoni hypothetical protein 0.0033 0.1118 0.1118
Giardia lamblia Kinase, CMGC GSK 0.0049 0.21 1
Mycobacterium ulcerans hypothetical protein 0.0073 0.3618 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.6326 0.7656
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.2081 0.2518
Brugia malayi hypothetical protein 0.0146 0.8262 1
Schistosoma mansoni hypothetical protein 0.0174 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0073 0.3618 1
Brugia malayi hypothetical protein 0.0018 0.0162 0.0196
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0049 0.21 0.5578
Schistosoma mansoni hypothetical protein 0.0174 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1118 0.1353
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1118 0.1353
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0185 0.5
Echinococcus granulosus protein kinase shaggy 0.0049 0.21 0.21
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.078 0.3104
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.078 0.1731
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.2199 0.2199
Entamoeba histolytica protein kinase domain containing protein 0.0049 0.21 0.5578
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.21 0.5578
Trypanosoma brucei monoglyceride lipase, putative 0.0073 0.3618 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0049 0.21 0.5578
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.2199 0.2662
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.3618 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.2081 0.2518
Plasmodium falciparum lysophospholipase, putative 0.0073 0.3618 1
Trichomonas vaginalis CMGC family protein kinase 0.0049 0.21 0.5578
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.078 0.1731
Schistosoma mansoni ap endonuclease 0.0018 0.0185 0.0185
Schistosoma mansoni ap endonuclease 0.0018 0.0185 0.0185
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0073 0.3618 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0073 0.3618 1
Trypanosoma brucei monoglyceride lipase, putative 0.0073 0.3618 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0073 0.3618 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.078 0.0944
Plasmodium falciparum glycogen synthase kinase 3 0.0049 0.21 0.5578
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0185 0.0224
Echinococcus multilocularis geminin 0.0174 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.078 0.1731
Brugia malayi hypothetical protein 0.0028 0.078 0.0944
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.3618 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2199 0.2199
Plasmodium vivax glycogen synthase kinase 3, putative 0.0049 0.21 0.5578
Brugia malayi intracellular kinase 0.0049 0.21 0.2542
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0049 0.21 0.21
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0049 0.21 0.2542
Brugia malayi MH2 domain containing protein 0.0116 0.6326 0.7656
Trypanosoma brucei protein kinase, putative 0.0049 0.21 0.5578
Entamoeba histolytica protein kinase, putative 0.0049 0.21 0.5578
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.078 0.1731
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0073 0.3618 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.2199 0.2199
Loa Loa (eye worm) hypothetical protein 0.0048 0.2081 0.2518
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.6326 0.7656
Plasmodium falciparum esterase, putative 0.0073 0.3618 1
Giardia lamblia Kinase, CMGC GSK 0.0049 0.21 1
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.3618 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.2199 0.2199
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0185 0.0185
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0049 0.21 1
Entamoeba histolytica protein kinase domain containing protein 0.0049 0.21 0.5578
Plasmodium vivax PST-A protein 0.0073 0.3618 1
Echinococcus multilocularis protein kinase shaggy 0.0049 0.21 0.21
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0073 0.3618 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0185 0.0185
Leishmania major monoglyceride lipase, putative 0.0073 0.3618 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -10.24 Displacement of [125I]neurokinin A from human recombinant NK2 receptor ChEMBL. 17850056
Log Ki (binding) = 10.24 Displacement of [125I]neurokinin A from human recombinant NK2 receptor ChEMBL. 17850056
Papp (ADMET) = 0.8 10^-6 cm/s Apparent permeability across human Caco2 cells ChEMBL. 17850056
Papp (ADMET) = 0.8 10^-6 cm/s Apparent permeability across human Caco2 cells ChEMBL. 17850056
pKb (functional) = 8.5 Antagonist activity at NK2 receptor in human isolated urinary bladder assessed as effect on neurokinin A-induced contractile response ChEMBL. 17850056
pKb (functional) = 8.7 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) = 8.5 Antagonist activity at NK2 receptor in human isolated urinary bladder assessed as effect on neurokinin A-induced contractile response ChEMBL. 17850056
pKb (functional) = 8.7 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

Bibliographic References

1 literature reference was collected for this gene.

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