Detailed information for compound 60754

Basic information

Technical information
  • TDR Targets ID: 60754
  • Name: ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophen yl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)py ridin-1-yl]propanoyl]amino]-7-oxohept-2-enoat e
  • MW: 592.615 | Formula: C31H33FN4O7
  • H donors: 3 H acceptors: 5 LogP: 2.86 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](n1cccc(c1=O)NC(=O)OCc1ccccc1)Cc1ccc(cc1)F)CCC(=O)N
  • InChi: 1S/C31H33FN4O7/c1-2-42-28(38)17-15-24(14-16-27(33)37)34-29(39)26(19-21-10-12-23(32)13-11-21)36-18-6-9-25(30(36)40)35-31(41)43-20-22-7-4-3-5-8-22/h3-13,15,17-18,24,26H,2,14,16,19-20H2,1H3,(H2,33,37)(H,34,39)(H,35,41)/b17-15+/t24-,26-/m0/s1
  • InChiKey: LFISDUDYQBWOKG-FIWUVGJJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(benzyloxycarbonylamino)-2-oxo-1-pyridyl]-3-(4-fluorophenyl)propanoyl]amino]-7-oxo-hept-2-enoate
  • (E,4S)-7-amino-4-[[(2S)-2-[3-(benzyloxycarbonylamino)-2-oxo-1-pyridyl]-3-(4-fluorophenyl)-1-oxopropyl]amino]-7-oxo-2-heptenoic acid ethyl ester
  • ethyl (E,4S)-7-azanyl-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyridin-1-yl]propanoyl]amino]-7-oxo-hept-2-enoate
  • (E,4S)-7-amino-4-[[(2S)-2-[3-(benzyloxycarbonylamino)-2-keto-1-pyridyl]-3-(4-fluorophenyl)propanoyl]amino]-7-keto-hept-2-enoic acid ethyl ester
  • (E)-(S)-4-[(S)-2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-(4-fluoro-phenyl)-propanoylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
  • AIDS-154392
  • AIDS154392

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human rhinovirus sp. Human rhinovirus A protease 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
Toxoplasma gondii calcium binding egf domain-containing protein 0.0484 0.0445 0.0544
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0457 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0457 0 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0484 0.0445 0.0445
Echinococcus multilocularis Tolloid protein 1 0.0484 0.0445 1
Loa Loa (eye worm) hypothetical protein 0.0484 0.0445 0.0445
Loa Loa (eye worm) hypothetical protein 0.0484 0.0445 0.0445
Plasmodium falciparum cysteine repeat modular protein 1 0.0457 0 0.5
Toxoplasma gondii PAN domain-containing protein 0.0959 0.8182 1
Onchocerca volvulus Arrow homolog 0.0484 0.0445 0.0445
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0484 0.0445 0.0445
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0484 0.0445 0.0445
Brugia malayi Calcium binding EGF domain containing protein 0.0484 0.0445 0.0445
Loa Loa (eye worm) hypothetical protein 0.1071 1 1
Onchocerca volvulus 0.082 0.591 0.591
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1071 1 1
Loa Loa (eye worm) hypothetical protein 0.0484 0.0445 0.0445
Loa Loa (eye worm) hypothetical protein 0.0505 0.0794 0.0794
Toxoplasma gondii PAN domain-containing protein 0.0959 0.8182 1
Loa Loa (eye worm) hypothetical protein 0.0484 0.0445 0.0445
Echinococcus multilocularis fibrillin 1 0.0484 0.0445 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0484 0.0445 0.0445
Onchocerca volvulus 0.1071 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0484 0.0445 0.0544
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1071 1 1
Echinococcus granulosus Tolloid protein 1 0.0484 0.0445 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0484 0.0445 0.0445
Schistosoma mansoni egf-like domain protein 0.0484 0.0445 0.0445
Echinococcus granulosus laminin 0.0484 0.0445 1
Loa Loa (eye worm) hypothetical protein 0.1071 1 1
Brugia malayi Fibulin-1 precursor 0.0484 0.0445 0.0445
Leishmania major hypothetical protein, conserved 0.0457 0 0.5
Echinococcus multilocularis laminin 0.0484 0.0445 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM cytotoxicity against HRV Protease 3CP (serotype 1A), ChEMBL. 11931615
CC50 (functional) > 10 uM cytotoxicity against HRV Protease 3CP (serotype 10), ChEMBL. 11931615
CC50 (functional) > 10 uM cytotoxicity against HRV Protease 3CP (serotype 1A), ChEMBL. 11931615
CC50 (functional) > 10 uM cytotoxicity against HRV Protease 3CP (serotype 10), ChEMBL. 11931615
CC50 (functional) > 320 uM cytotoxicity against HRV Protease 3CP (serotype 14), ChEMBL. 11931615
CC50 (functional) > 320 uM cytotoxicity against HRV Protease 3CP (serotype 14), ChEMBL. 11931615
EC50 (binding) = 0.014 uM Inhibition of HRV Protease 3CP (serotype 14). ChEMBL. 11931615
EC50 (binding) = 0.014 uM Inhibition of HRV Protease 3CP (serotype 14). ChEMBL. 11931615
EC50 (binding) = 0.111 uM antirhinoviral activity against HRV Protease 3CP (serotype 10) ChEMBL. 11931615
EC50 (binding) = 0.111 uM antirhinoviral activity against HRV Protease 3CP (serotype 10) ChEMBL. 11931615
EC50 (binding) = 0.607 uM antirhinoviral activity against HRV Protease 3CP (serotype 1A) ChEMBL. 11931615
EC50 (binding) = 0.607 uM antirhinoviral activity against HRV Protease 3CP (serotype 1A) ChEMBL. 11931615
K obs / 1 (binding) = 81400 M-1 s-1 Inhibitory activity against Human Rhinovirus Protease 3C (serotype 14) ChEMBL. 11931615
K obs / 1 (binding) = 81400 M-1 s-1 Inhibitory activity against Human Rhinovirus Protease 3C (serotype 14) ChEMBL. 11931615

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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