Detailed information for compound 453751

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.323 | Formula: C14H18FN5O2
  • H donors: 2 H acceptors: 2 LogP: -0.09 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2cc(N3CC[C@@H](C3)N)c(cc2c(=O)n(c1=O)N)F
  • InChi: 1S/C14H18FN5O2/c1-2-19-11-6-12(18-4-3-8(16)7-18)10(15)5-9(11)13(21)20(17)14(19)22/h5-6,8H,2-4,7,16-17H2,1H3/t8-/m0/s1
  • InChiKey: ZXFOXBJFLIIEEM-QMMMGPOBSA-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
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.029 0.1148 0.8059
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.004 0.0064 0.5
Echinococcus granulosus potassium voltage gated channel subfamily A 0.029 0.1148 0.1148
Leishmania major ecotin, putative 0.004 0.0064 1
Mycobacterium leprae Possible lipase LipU 0.004 0.0064 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.029 0.1148 0.1148
Mycobacterium ulcerans epoxide hydrolase EphA 0.0168 0.0621 1
Trypanosoma brucei RNA helicase, putative 0.0194 0.0731 1
Loa Loa (eye worm) hypothetical protein 0.029 0.1148 0.1148
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.004 0.0064 0.5
Loa Loa (eye worm) ammd protein 0.004 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.2333 1 1
Onchocerca volvulus 0.004 0.0064 0.5
Trichomonas vaginalis Esterase, putative 0.004 0.0064 0.5
Brugia malayi Integrin beta pat-3 precursor 0.0354 0.1425 1
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.004 0.0064 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2333 1 1
Loa Loa (eye worm) integrin beta-2 0.0354 0.1425 0.1425
Trichomonas vaginalis Esterase, putative 0.004 0.0064 0.5
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0168 0.0621 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.004 0.0064 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2333 1 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0054 0.0126 0.0126
Echinococcus granulosus sodium channel protein 0.003 0.0024 0.0024
Brugia malayi Kelch motif family protein 0.0054 0.0126 0.0882
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0064 0.0064
Echinococcus multilocularis integrin beta 2 0.0262 0.1028 0.1028
Echinococcus multilocularis hormone sensitive lipase 0.2333 1 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.004 0.0064 0.5
Leishmania major hypothetical protein, conserved 0.004 0.0064 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2333 1 1
Schistosoma mansoni hypothetical protein 0.0194 0.0731 0.0731
Schistosoma mansoni voltage-gated potassium channel 0.029 0.1148 0.1148
Echinococcus granulosus potassium voltage gated channel protein 0.029 0.1148 0.1148
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0064 0.5
Loa Loa (eye worm) hypothetical protein 0.0244 0.0949 0.0949
Brugia malayi aryl-acylamidase 0.004 0.0064 0.045
Schistosoma mansoni voltage-gated potassium channel 0.029 0.1148 0.1148
Trichomonas vaginalis Esterase, putative 0.004 0.0064 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.004 0.0064 0.5
Echinococcus multilocularis sodium channel protein 0.003 0.0024 0.0024
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.004 0.0064 0.5
Loa Loa (eye worm) aryl-acylamidase 0.004 0.0064 0.0064
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.003 0.0024 0.0024
Echinococcus granulosus integrin beta 2 0.0262 0.1028 0.1028
Loa Loa (eye worm) hypothetical protein 0.0054 0.0126 0.0126
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0277 0.1094 0.1094
Brugia malayi hypothetical protein 0.0054 0.0126 0.0882
Schistosoma mansoni integrin beta subunit 0.0208 0.0795 0.0795

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35 uM Inhibition of Escherichia coli H560 DNA gyrase assessed as DNA cleavage ChEMBL. 17196390
MIC (functional) = 16 ug ml-1 Antibacterial activity against membrane efflux-pump deficient Escherichia coli Tol C EC-2549 ChEMBL. 17196390
MIC (functional) = 16 ug ml-1 Antibacterial activity against membrane efflux-pump deficient Escherichia coli Tol C EC-2549 ChEMBL. 17196390
MIC (functional) = 64 ug ml-1 Antibacterial activity against Escherichia coli MC4100 EC-2026 ChEMBL. 17196390
MIC (functional) > 64 ug ml-1 Antibacterial activity against Enterococcus faecalis MGH-2 EF1-1 ChEMBL. 17196390
MIC (functional) > 64 ug ml-1 Antibacterial activity against Staphylococcus aureus UC-76 SA-1 ChEMBL. 17196390
MIC (functional) > 64 ug ml-1 Antibacterial activity against Streptococcus pyogenes C-203 SP1-1 ChEMBL. 17196390
MIC (functional) = 64 ug ml-1 Antibacterial activity against Escherichia coli MC4100 EC-2026 ChEMBL. 17196390

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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