Detailed information for compound 221757

Basic information

Technical information
  • TDR Targets ID: 221757
  • Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2 -[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan -2-yl]amino]-3-phenylpropan-2-yl]amino]-2-oxo ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]- 1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1- oxopropan-2-yl]amino]-4-oxobutanoic acid
  • MW: 768.899 | Formula: C38H56N8O9
  • H donors: 10 H acceptors: 9 LogP: -1.77 Rotable bonds: 29
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)CN[C@H](C(=O)N)CC(C)C)C(C)C)Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N
  • InChi: 1S/C38H56N8O9/c1-22(2)15-28(34(40)51)41-19-26(16-24-11-7-5-8-12-24)43-31(48)20-42-38(55)33(23(3)4)46-36(53)29(17-25-13-9-6-10-14-25)44-37(54)30(21-47)45-35(52)27(39)18-32(49)50/h5-14,22-23,26-30,33,41,47H,15-21,39H2,1-4H3,(H2,40,51)(H,42,55)(H,43,48)(H,44,54)(H,45,52)(H,46,53)(H,49,50)/t26-,27-,28-,29-,30-,33-/m0/s1
  • InChiKey: OYLGODCMXMYQFD-HLYNNXGTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-3-amino-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
  • (3S)-3-amino-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[[2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methylbutyl]amino]ethyl]amino]-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-2-oxoethyl]amino]-1-(hydroxymethyl)-2-oxoethyl]amino]-4-oxobutanoic acid
  • (3S)-3-amino-4-[[(1S)-2-[[(1S)-1-benzyl-2-[[(1S)-1-[[2-[[(1S)-1-benzyl-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-4-keto-butyric acid
  • (3S)-3-amino-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-1-[[[(1S)-1-carbamoyl-3-methyl-butyl]amino]methyl]-2-phenyl-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid
  • (3S)-3-amino-4-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[[2-[[(1S)-1-[[[(1S)-1-carbamoyl-3-methylbutyl]amino]methyl]-2-phenylethyl]amino]-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-(hydroxymethyl)-2-oxoethyl]amino]-4-oxobutanoic acid
  • (3S)-3-amino-4-[[(1S)-2-[[(1S)-1-(benzyl)-2-[[(1S)-1-[[2-[[(1S)-1-(benzyl)-2-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]amino]-4-keto-butyric acid
  • (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]amino]-3-phenyl-propan-2-yl]amino]-2-oxo-ethyl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-3-hydroxy-1-oxo-propan-2-yl]amino]-4-oxo-butanoic acid
  • (3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-azanyl-4-methyl-1-oxo-pentan-2-yl]amino]-3-phenyl-propan-2-yl]amino]-2-oxo-ethyl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-3-hydroxy-1-oxo-propan-2-yl]amino]-4-oxo-butanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mesocricetus auratus Neurokinin 2 receptor 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
Schistosoma japonicum Rhodopsin, putative Neurokinin 2 receptor   384 aa 323 aa 23.2 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 363 aa 23.1 %
Echinococcus multilocularis 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 %
Schistosoma mansoni peptide (allatostatin)-like receptor Neurokinin 2 receptor   384 aa 315 aa 28.3 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Neurokinin 2 receptor   384 aa 413 aa 22.3 %
Echinococcus multilocularis allatostatin A receptor Neurokinin 2 receptor   384 aa 363 aa 25.3 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 309 aa 22.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Neurokinin 2 receptor   384 aa 328 aa 25.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Neurokinin 2 receptor   384 aa 412 aa 24.3 %
Schistosoma mansoni neuropeptide F-like receptor Neurokinin 2 receptor   384 aa 324 aa 22.8 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 401 aa 20.9 %
Onchocerca volvulus Neurokinin 2 receptor   384 aa 319 aa 20.4 %
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 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Neurokinin 2 receptor   384 aa 316 aa 23.7 %
Echinococcus granulosus allatostatin A receptor Neurokinin 2 receptor   384 aa 363 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni dihydrofolate reductase 0.1985 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1985 1 1
Chlamydia trachomatis dihydrofolate reductase 0.1985 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.1985 1 1
Onchocerca volvulus 0.0108 0 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0894 0.4188 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0894 0.4188 0.5
Echinococcus granulosus dihydrofolate reductase 0.1985 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0894 0.4188 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1985 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.1985 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0894 0.4188 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0894 0.4188 0.5
Brugia malayi Dihydrofolate reductase 0.1985 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0894 0.4188 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1985 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Competitive inhibition of [125I]-NKA binding to hamster urinary bladder Tachykinin receptor 2 ChEMBL. 1331450
IC50 (binding) > 10000 nM Competitive inhibition of [125I]-NKA binding to hamster urinary bladder Tachykinin receptor 2 ChEMBL. 1331450

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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