Detailed information for compound 421104

Basic information

Technical information
  • TDR Targets ID: 421104
  • Name: (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7 -oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b] [1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2- ene-2-carboxylic acid
  • MW: 438.456 | Formula: C21H18N4O5S
  • H donors: 2 H acceptors: 7 LogP: 2.12 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)c1cn2c(s1)c(nc2)C(=O)c1cccnc1)O
  • InChi: 1S/C21H18N4O5S/c1-9-13(17(21(29)30)25-16(9)14(10(2)26)19(25)28)12-7-24-8-23-15(20(24)31-12)18(27)11-4-3-5-22-6-11/h3-10,14,16,26H,1-2H3,(H,29,30)/t9-,10+,14+,16+/m0/s1
  • InChiKey: MGACFCAUAVTRNC-KBNRHUEMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[7-[oxo(3-pyridyl)methyl]-2-imidazo[5,1-b]thiazolyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-pyridin-3-ylcarbonylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-3-(7-nicotinoylimidazo[5,1-b]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[7-[oxo-(3-pyridyl)methyl]-2-imidazo[5,1-b]thiazolyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-(1-hydroxyethyl)-7-keto-4-methyl-3-[7-(pyridine-3-carbonyl)imidazo[5,1-b]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4S,5R,6S)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-(7-pyridin-3-ylcarbonylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.5704 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.5448 0.9342 0.8892
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.5448 0.9342 0.8892
Schistosoma mansoni geranylgeranyl transferase type I beta subunit 0.5704 1 1
Trichomonas vaginalis geranylgeranyl transferase type I beta subunit, putative 0.5704 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.5448 0.9342 0.8892
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.5448 0.9342 0.8892
Trypanosoma brucei protein farnesyltransferase beta subunit 0.3386 0.4064 1
Mycobacterium tuberculosis Halimadienyl diphosphate synthase 0.1799 0 0.5
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.5448 0.9342 0.8892
Loa Loa (eye worm) hypothetical protein 0.5448 0.9342 0.8892
Entamoeba histolytica geranylgeranyl transferase beta subunit 0.5704 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.5448 0.9342 0.8892
Leishmania major farnesyltransferase beta subunit 0.3386 0.4064 0.5
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.5448 0.9342 0.8892
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.3926 0.5447 0.2329
Trypanosoma cruzi protein farnesyltransferase, putative 0.3386 0.4064 1
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.5448 0.9342 0.8892
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.5448 0.9342 1
Echinococcus multilocularis geranylgeranyl transferase type I beta subunit 0.5704 1 1
Giardia lamblia Rab geranylgeranyltransferase 0.5448 0.9342 1
Plasmodium vivax farnesyltransferase beta subunit, putative 0.3386 0.4064 0.4164
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.5448 0.9342 0.8892
Echinococcus granulosus geranylgeranyl transferase type I beta subunit 0.5704 1 1
Loa Loa (eye worm) prenyltransferase and squalene oxidase repeat family protein 0.5704 1 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.3386 0.4064 1
Toxoplasma gondii hypothetical protein 0.3926 0.5447 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.5448 0.9342 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) <= 0.008 ug ml-1 Antibacterial activity against Staphylococcus aureus 209P JC1 by agar dilution method ChEMBL. 17055731
MIC (functional) = 0.016 ug ml-1 Antibacterial activity against Moraxella catarrhlis W-0500 by agar dilution method ChEMBL. 17055731
MIC (functional) = 0.031 ug ml-1 Antibacterial activity against penicillin-resistant Streptococcus pneumoniae KK133 by agar dilution method ChEMBL. 17055731
MIC (functional) = 0.031 ug ml-1 Antibacterial activity against beta-lactamase-negative ampicillin-resistant Haemophilus influenzae 870 by agar dilution method ChEMBL. 17055731
MIC (functional) = 1 ug ml-1 Antibacterial activity against methicillin-resistant Staphylococcus aureus M126 by agar dilution method ChEMBL. 17055731
MIC (functional) = 1 ug ml-1 Antibacterial activity against Escherichia coli NIHJ JC2 by agar dilution method ChEMBL. 17055731
MIC (functional) = 1 ug ml-1 Antibacterial activity against Escherichia coli NIHJ JC2 by agar dilution method ChEMBL. 17055731
MIC (functional) = 2 ug ml-1 Antibacterial activity against Klebsiella pneumoniae GN69 by agar dilution method ChEMBL. 17055731
MIC (functional) = 4 ug ml-1 Antibacterial activity against carbapenem and methicillin-resistant Staphylococcus aureus M126HR by agar dilution method ChEMBL. 17055731

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.