Detailed information for compound 155796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.453 | Formula: C20H20FN3O5S
  • H donors: 1 H acceptors: 3 LogP: 1.95 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC1OCCN(C1)c1c(F)cc2c3c1N(C)Cc1n3c(c(c2=O)C(=O)O)sc1
  • InChi: 1S/C20H20FN3O5S/c1-22-6-10-9-30-19-14(20(26)27)18(25)12-5-13(21)16(17(22)15(12)24(10)19)23-3-4-29-11(7-23)8-28-2/h5,9,11H,3-4,6-8H2,1-2H3,(H,26,27)
  • InChiKey: QODLQMRVDCCJTB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Leishmania major hypothetical protein, conserved 0.0025 0.0512 0.5
Brugia malayi RNA recognition motif domain containing protein 0.013 0.6692 0.6692
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 1 1
Brugia malayi hypothetical protein 0.0025 0.0512 0.0512
Loa Loa (eye worm) RNA binding protein 0.013 0.6692 0.6513
Loa Loa (eye worm) hypothetical protein 0.0032 0.0936 0.0447
Schistosoma mansoni hypothetical protein 0.0069 0.3105 0.2393
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0512 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.4974 0.4702
Brugia malayi MH2 domain containing protein 0.0116 0.5845 0.5845
Echinococcus multilocularis tar DNA binding protein 0.013 0.6692 0.635
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.3105 0.3105
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0512 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.5845 0.5621
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0512 0.5
Schistosoma mansoni tar DNA-binding protein 0.013 0.6692 0.635
Echinococcus granulosus tar DNA binding protein 0.013 0.6692 0.635
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0936 0.0936
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0512 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 1 1
Brugia malayi TAR-binding protein 0.013 0.6692 0.6692
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0512 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 1 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.6692 0.635
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.5845 0.5621
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0512 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.4974 0.4702
Brugia malayi RNA binding protein 0.013 0.6692 0.6692
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0186 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0512 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.4974 0.4974
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.4974 0.4974
Schistosoma mansoni tar DNA-binding protein 0.013 0.6692 0.635
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.013 0.6692 0.6513
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0186 1 1
Schistosoma mansoni tar DNA-binding protein 0.013 0.6692 0.635
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0186 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0936 0.0447
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0186 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.3105 0.2733
Schistosoma mansoni tar DNA-binding protein 0.013 0.6692 0.635
Loa Loa (eye worm) TAR-binding protein 0.013 0.6692 0.6513
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0936 0.0936

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.82 mg kg-1 Compound was tested for Therapeutic effects on systemic infections on mice by peroral administration ChEMBL. 8064806
ED50 (functional) = 1.09 mg kg-1 Compound was tested for Therapeutic effects on systemic infections on mice by peroral administration ChEMBL. 8064806
ED50 (functional) = 1.09 mg kg-1 Compound was tested for Therapeutic effects on systemic infections on mice by peroral administration ChEMBL. 8064806
ED50 (functional) = 1.25 mg kg-1 Compound was tested for Therapeutic effects on systemic infections on mice by peroral administration ChEMBL. 8064806
ED50 (functional) = 1.7 mg kg-1 Compound was tested for oral efficacy on systemic infections on mice by peroral administration ChEMBL. 8064806
ED50 (functional) = 1.7 mg kg-1 Compound was tested for oral efficacy on systemic infections on mice by peroral administration ChEMBL. 8064806
MIC (functional) = 0.006 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-positive microorganism S. aureus IID 803 (Sa(I)) ChEMBL. 8064806
MIC (functional) <= 0.006 ug ml-1 Tested for in vitro for antibacterial activity against 16 clinical isolated of methicillin-resistant Staphylococcus aureus, range of Minimal inhibitory activity value for isolates ChEMBL. 8064806
MIC (functional) = 0.0125 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-positive microorganism S. aureus IID 803 (Sa(I)) ChEMBL. 8064806
MIC (functional) = 0.025 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-positive microorganism Staphylococcus aureus FDA 209P JC-1 (Sa(F)) ChEMBL. 8064806
MIC (functional) = 0.025 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-positive microorganism S. epidermis IAM 1296 (Se) ChEMBL. 8064806
MIC (functional) = 0.05 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-positive microorganism S. epidermis IAM 1296 (Se) ChEMBL. 8064806
MIC (functional) = 0.2 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-positive microorganism E. faecalis IID682 (Ef) ChEMBL. 8064806
MIC (functional) = 0.2 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-positive microorganism M. luteus ATCC 9341 (MI) ChEMBL. 8064806
MIC (functional) = 0.2 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism E. coli NIHJ JC-2 (Ec(N)) ChEMBL. 8064806
MIC (functional) = 0.2 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism E. coli NIHJ JC-2 (Ec(N)) ChEMBL. 8064806
MIC (functional) = 0.39 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism E. coli NIHJ JC-2 (Ec(N)) ChEMBL. 8064806
MIC (functional) = 0.39 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism E. coli KC-14 (Ec(K)) ChEMBL. 8064806
MIC (functional) = 0.39 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism K. pneumoniae B54 (Kp) ChEMBL. 8064806
MIC (functional) = 0.39 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism E. coli KC-14 (Ec(K)) ChEMBL. 8064806
MIC (functional) = 0.78 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism K. pneumoniae B54 (Kp) ChEMBL. 8064806
MIC (functional) = 3.13 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism P. aeruginosa IFO 3445 (Pa(I)) ChEMBL. 8064806
MIC (functional) = 3.13 ug ml-1 Compound was tested for its minimal inhibitory constant against Gram-negative microorganism P. aeruginosa E-2 (Pa(E)) ChEMBL. 8064806
MIC50 (functional) = 0.39 ug ml-1 Tested for in vitro for antibacterial activity against 16 clinical isolated of methicillin-resistant Staphylococcus aureus ChEMBL. 8064806
MIC90 (functional) = 0.78 ug ml-1 Tested for in vitro for antibacterial activity against 16 clinical isolated of methicillin-resistant Staphylococcus aureus ChEMBL. 8064806

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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