Detailed information for compound 227430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.448 | Formula: C21H26FN3O3
  • H donors: 1 H acceptors: 3 LogP: 1.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCC(CC1)N1CCCC1)c(c2)F
  • InChi: 1S/C21H26FN3O3/c1-2-23-13-16(21(27)28)20(26)15-11-17(22)19(12-18(15)23)25-9-5-14(6-10-25)24-7-3-4-8-24/h11-14H,2-10H2,1H3,(H,27,28)
  • InChiKey: FABINGDMQFPUOQ-UHFFFAOYSA-N  

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
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0289 0.2516 0.4783
Loa Loa (eye worm) integrin alpha pat-2 0.0523 0.6833 0.6614
Echinococcus multilocularis integrin alpha 3 0.026 0.1989 0.2977
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0289 0.2516 1
Schistosoma mansoni integrin alpha 0.0339 0.3448 0.728
Schistosoma mansoni integrin beta subunit 0.0409 0.4737 1
Loa Loa (eye worm) hypothetical protein 0.0257 0.1926 0.1368
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0406 0.4669 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0289 0.2516 0.4783
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0612 0.8477 0.5
Echinococcus multilocularis integrin beta 2 0.0515 0.6682 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0612 0.8477 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0339 0.3448 0.1886
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0207 0.1006 0.1125
Loa Loa (eye worm) integrin beta-2 0.0695 1 1
Echinococcus granulosus integrin beta 2 0.0515 0.6682 1
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0207 0.1006 0.1125
Loa Loa (eye worm) hypothetical protein 0.0266 0.2105 0.156
Trichomonas vaginalis aldehyde oxidase, putative 0.0612 0.8477 0.5
Echinococcus granulosus integrin alpha 3 0.026 0.1989 0.2977

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.1 ug ml-1 Antibacterial activity of the compound against Escherichia coli (H560) ChEMBL. 3005575
MIC (functional) = 0.1 ug ml-1 Antibacterial activity of the compound against Escherichia coli (H560) ChEMBL. 3005575
MIC (functional) = 0.4 ug ml-1 Antibacterial activity of the compound against Escherichia coli (vogel) ChEMBL. 3005575
MIC (functional) = 0.4 ug ml-1 Antibacterial activity of the compound against Escherichia coli (vogel) ChEMBL. 3005575
MIC (functional) = 1.6 ug ml-1 Antibacterial activity against Klebsiella pneumonia (MGH-2) ChEMBL. 3005575
MIC (functional) = 1.6 ug ml-1 Antibacterial activity against Klebsiella pneumonia (MGH-2) ChEMBL. 3005575
MIC (functional) = 3.1 ug ml-1 Antibacterial activity of the compound against Pseudomonas aeruginosa (UI-18) ChEMBL. 3005575
MIC (functional) = 3.1 ug ml-1 Antibacterial activity of the compound against Staphylococcus aureus (H228) ChEMBL. 3005575
MIC (functional) = 3.1 ug ml-1 Antibacterial activity of the compound against Pseudomonas aeruginosa (UI-18) ChEMBL. 3005575
MIC (functional) = 3.1 ug ml-1 Antibacterial activity of the compound against Staphylococcus aureus (H228) ChEMBL. 3005575
MIC (functional) = 7.5 ug ml-1 MIC of the compound at which cleaved DNA (linear) is observed at an intensity relative to oxolinic acid at 10 microg/mL by using Gyrase Induced DNA-Cleavage assay ChEMBL. 3005575
MIC (functional) = 7.5 ug ml-1 MIC of the compound at which cleaved DNA (linear) is observed at an intensity relative to oxolinic acid at 10 microg/mL by using Gyrase Induced DNA-Cleavage assay ChEMBL. 3005575
MIC (functional) = 12.5 ug ml-1 Antibacterial activity of the compound against Streptococcus pneumoniae (SV-1) ChEMBL. 3005575
MIC (functional) = 12.5 ug ml-1 Antibacterial activity of the compound against Streptococcus pneumoniae (SV-1) ChEMBL. 3005575

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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