Detailed information for compound 66360

Basic information

Technical information
  • TDR Targets ID: 66360
  • Name: [(1S)-2-methyl-1-phenylpropyl] N-[(2R)-1-[7-( carbamoylamino)heptylamino]-3-(2,3-difluoroph enyl)-2-methyl-1-oxopropan-2-yl]carbamate
  • MW: 546.649 | Formula: C29H40F2N4O4
  • H donors: 4 H acceptors: 3 LogP: 5.24 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)NCCCCCCCNC(=O)[C@@](Cc1cccc(c1F)F)(NC(=O)O[C@H](c1ccccc1)C(C)C)C
  • InChi: 1S/C29H40F2N4O4/c1-20(2)25(21-13-8-7-9-14-21)39-28(38)35-29(3,19-22-15-12-16-23(30)24(22)31)26(36)33-17-10-5-4-6-11-18-34-27(32)37/h7-9,12-16,20,25H,4-6,10-11,17-19H2,1-3H3,(H,33,36)(H,35,38)(H3,32,34,37)/t25-,29+/m0/s1
  • InChiKey: IWEYVTFOHKCWJN-ABYGYWHVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1S)-2-methyl-1-phenyl-propyl] N-[(1R)-1-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-2-(7-ureidoheptylamino)ethyl]carbamate
  • N-[(1R)-1-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-2-(7-ureidoheptylamino)ethyl]carbamic acid [(1S)-2-methyl-1-phenylpropyl] ester
  • [(1S)-2-methyl-1-phenyl-propyl] N-[(2R)-1-[7-(aminocarbonylamino)heptylamino]-3-(2,3-difluorophenyl)-2-methyl-1-oxo-propan-2-yl]carbamate
  • N-[(1R)-1-(2,3-difluorobenzyl)-2-keto-1-methyl-2-(7-ureidoheptylamino)ethyl]carbamic acid [(1S)-2-methyl-1-phenyl-propyl] ester
  • PD 161182

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Neurokinin 3 receptor Starlite/ChEMBL References
Mesocricetus auratus Neurokinin 2 receptor Starlite/ChEMBL References
Rattus norvegicus Neurokinin 3 receptor Starlite/ChEMBL References
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References
Homo sapiens tachykinin receptor 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Echinococcus granulosus tachykinin peptides receptor 99D Get druggable targets OG5_131969 All targets in OG5_131969
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   384 aa 412 aa 24.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Neurokinin 2 receptor   384 aa 328 aa 25.6 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 2 receptor   384 aa 413 aa 22.3 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   384 aa 324 aa 22.8 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   384 aa 363 aa 25.6 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 325 aa 27.1 %
Onchocerca volvulus Programmed cell death protein 5 homolog Neurokinin 2 receptor   384 aa 318 aa 21.7 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 309 aa 22.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Neurokinin 2 receptor   384 aa 316 aa 23.7 %
Schistosoma japonicum Rhodopsin, putative Neurokinin 2 receptor   384 aa 323 aa 23.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Neurokinin 2 receptor   384 aa 315 aa 28.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 2 receptor   384 aa 328 aa 25.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Neurokinin 2 receptor   384 aa 356 aa 21.1 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 401 aa 20.9 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 2 receptor   384 aa 363 aa 25.3 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 363 aa 23.1 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 319 aa 20.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1414 0.4388 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1165 0.3174 0.0509
Echinococcus granulosus voltage dependent calcium channel subunit 0.1165 0.3174 0.0509
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1118 0.2941 1
Brugia malayi Protein kinase domain containing protein 0.1414 0.4388 1
Schistosoma mansoni serine-rich repeat protein 0.0602 0.042 0.0693
Echinococcus multilocularis voltage dependent calcium channel subunit 0.2562 1 1
Schistosoma mansoni hypothetical protein 0.0602 0.042 0.0693

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.7 nM Compound was tested for binding affinity towards Tachykinin receptor 3 binding sites in guinea pig cortical membranes using [125I]-[MePhe7]-NKB as radioligand ChEMBL. No reference
IC50 (binding) = 3.7 nM Compound was tested for binding affinity towards Tachykinin receptor 3 binding sites in guinea pig cortical membranes using [125I]-[MePhe7]-NKB as radioligand ChEMBL. No reference
IC50 (binding) = 4 nM Inhibitory activity of the compound against Tachykinin receptor 3 in guinea pig cortical membranes labeled with [125 I]-[MePhe7] ChEMBL. 8648606
IC50 (binding) = 4 nM Inhibitory activity of the compound against Tachykinin receptor 3 in guinea pig cortical membranes labeled with [125 I]-[MePhe7] ChEMBL. 8648606
IC50 (binding) = 7 nM Inhibitory activity of the compound against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I]-[MePhe7]-NKB ChEMBL. 8648606
IC50 (binding) = 7 nM Inhibitory activity of the compound against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I]-[MePhe7]-NKB ChEMBL. 8648606
IC50 (binding) = 7.3 nM Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I]-[MePhe7]-NKB as radioligand ChEMBL. No reference
IC50 (binding) = 7.3 nM Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I]-[MePhe7]-NKB as radioligand ChEMBL. No reference
IC50 (binding) = 30 nM Inhibitory activity of the compound against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I]-[MePhe7]-NKB ChEMBL. 8648606
IC50 (binding) = 30 nM Inhibitory activity of the compound against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I]-[MePhe7]-NKB ChEMBL. 8648606
IC50 (binding) = 790 nM Inhibitory activity of the compound against Tachykinin receptor 2 in membranes prepared from hamster urinary bladder labeled with [125 I] NKA ChEMBL. 8648606
IC50 (binding) = 790 nM Compound was tested for binding affinity towards Tachykinin receptor 2 binding sites in membranes prepared from hamster urinary bladder using [125I]-Neurokinin A as radioligand ChEMBL. No reference
IC50 (binding) = 790 nM Inhibitory activity of the compound against Tachykinin receptor 2 in membranes prepared from hamster urinary bladder labeled with [125 I] NKA ChEMBL. 8648606
IC50 (binding) = 790 nM Compound was tested for binding affinity towards Tachykinin receptor 2 binding sites in membranes prepared from hamster urinary bladder using [125I]-Neurokinin A as radioligand ChEMBL. No reference
IC50 (binding) = 3000 nM Inhibitory activity of the compound againstTachykinin receptor 1 in human lymphoma IM9 cells labeled with [125 I] Bolton-Hunter substance P ChEMBL. 8648606
IC50 (binding) = 3000 nM Compound was tested for binding affinity towards NK1 binding sites in human lymphoma IM9 cells using [125I]-Bolton-Hunter substrate P as radioligand ChEMBL. No reference
IC50 (binding) = 3000 nM Inhibitory activity of the compound againstTachykinin receptor 1 in human lymphoma IM9 cells labeled with [125 I] Bolton-Hunter substance P ChEMBL. 8648606
IC50 (binding) = 3000 nM Compound was tested for binding affinity towards NK1 binding sites in human lymphoma IM9 cells using [125I]-Bolton-Hunter substrate P as radioligand ChEMBL. No reference
Ke (functional) = 0.88 nM Inhibition of senktide-evoked increases in intracellular calcium levels in CHO cells measured using the fluorescent indicator Fura 2 ChEMBL. No reference
Ke (functional) = 0.9 nM Inhibitory activity of the compound against Tachykinin receptor 3 in rat cortical membranes labeled with [125I]-[MePhe7]-NKB ChEMBL. 8648606
Ke (functional) = 0.9 nM Inhibitory activity of the compound against Tachykinin receptor 3 in rat cortical membranes labeled with [125I]-[MePhe7]-NKB ChEMBL. 8648606
Ke (functional) = 5.8 nM In vitro inhibition of senktide-induced increases in spontaneous firing of guinea pig habenula neurones ChEMBL. No reference
Ke (functional) = 6 nM In vitro inhibitory activity of the compound against senktide-evoked increases in spontaneous firing of guinea pig habenula neurons ChEMBL. 8648606
Ke (functional) = 19 nM In vitro inhibitory activity of the compound against senktide-evoked increases in spontaneous firing of rat habenula neurons ChEMBL. 8648606

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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