Detailed information for compound 1509429

Basic information

Technical information
  • TDR Targets ID: 1509429
  • Name: (4S)-4-amino-5-[[2-[[(3S)-1-chloro-6-(diamino methylideneamino)-2-oxohexan-3-yl]amino]-2-ox oethyl]amino]-5-oxopentanoic acid
  • MW: 392.839 | Formula: C14H25ClN6O5
  • H donors: 6 H acceptors: 5 LogP: -4.46 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CCCNC(=N)N
  • InChi: 1S/C14H25ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-9H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/t8-,9-/m0/s1
  • InChiKey: LLKJHSDOKTVQNQ-IUCAKERBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-4-amino-5-[[2-[[(1S)-1-(2-chloroacetyl)-4-guanidino-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
  • (4S)-4-amino-5-[[2-[[(1S)-1-(2-chloro-1-oxoethyl)-4-guanidinobutyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
  • (4S)-4-amino-5-[[2-[[(1S)-1-(2-chloroacetyl)-4-guanidino-butyl]amino]-2-keto-ethyl]amino]-5-keto-valeric acid
  • (4S)-4-amino-5-[[2-[[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxo-hexan-3-yl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens plasminogen activator, urokinase References
Homo sapiens plasminogen activator, urokinase receptor 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 Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis expressed conserved protein 0.0051 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 nM Inhibition of high molecular weight fluorescent labelled urokinase-type plasminogen activator binding to uPAR in PMA-stimulated human U937 cells preincubated for 30 mins by flow cytometry ChEMBL. 21454081
Inhibition (binding) Irreversible inhibition of human matriptase expressed in Drosophila melanogaster S2 cells using Boc-QAR-AMC as substrate incubated for 20 mins prior to substrate addition measured for 75 mins by fluorimetric analysis ChEMBL. 24900505
Inhibition (binding) = 80 % Inhibition of high molecular weight fluorescent labelled urokinase-type plasminogen activator binding to uPAR in PMA-stimulated human U937 cells at 10 nM preincubated for 30 mins by flow cytometry ChEMBL. 21454081
Inhibition (binding) = 90 % Inhibition of high molecular weight fluorescent labelled urokinase-type plasminogen activator binding to uPAR in PMA-stimulated human U937 cells at 100 nM preincubated for 30 mins by flow cytometry ChEMBL. 21454081

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

2 literature references were collected for this gene.

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