Detailed information for compound 58370

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.369 | Formula: C20H17F3N4O3
  • H donors: 2 H acceptors: 4 LogP: 0.97 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@H]1C[C@H](N(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F)C
  • InChi: 1S/C20H17F3N4O3/c1-9-4-11(24)7-26(9)19-15(23)6-12-17(28)13(20(29)30)8-27(18(12)25-19)16-3-2-10(21)5-14(16)22/h2-3,5-6,8-9,11H,4,7,24H2,1H3,(H,29,30)/t9-,11+/m1/s1
  • InChiKey: IHZWSSPWZKJJMD-KOLCDFICSA-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
Loa Loa (eye worm) hypothetical protein 0.0643 1 1
Onchocerca volvulus Bile acid receptor homolog 0.004 0 0.5
Schistosoma mansoni twik family of potassium channels-related 0.0643 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.004 0 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.004 0 0.5
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0643 1 1
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0643 1 1
Onchocerca volvulus 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0604 0.9358 0.9358
Loa Loa (eye worm) hypothetical protein 0.0643 1 1

Activities

Activity type Activity value Assay description Source Reference
Blood level (functional) = 0 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 24.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 0 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 24.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 1.1 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 6.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 1.1 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 6.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 2.2 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 3.0 hh when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 2.2 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 3.0 hh when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 3.7 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 2.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 3.7 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 2.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 5.3 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 0.5 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 5.3 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 0.5 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 12.4 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 1.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
Blood level (functional) = 12.4 ug ml-1 Blood level was evaluated by a disk agar diffusion assay at 1.0 hr when administered at a peroral dose of 25 mg/kg ChEMBL. 2840501
I50 (functional) = 7.5 ug ml-1 Supercoiling inhibition assay using purified DNA gyrase isolated from Escherichia coli H560 ChEMBL. 2840501
IC50 (functional) = 7.5 ug ml-1 Supercoiling inhibition assay using purified DNA gyrase isolated from Escherichia coli H560 ChEMBL. 2840501
logP (ADMET) = -0.11 Partition coefficient (logP) ChEMBL. 2840501
MIC (functional) = 0.2 ug ml-1 In vitro Minimum inhibitory concentration against Staphylococcus aureus ATCC 6538P ChEMBL. 2840501
MIC (functional) = 0.2 ug ml-1 In vitro Minimum inhibitory concentration against Staphylococcus aureus CMX 686B ChEMBL. 2840501
MIC (functional) = 0.39 ug ml-1 In vitro Minimum inhibitory concentration against Staphylococcus aureus A5177 ChEMBL. 2840501
MIC (functional) = 0.39 ug ml-1 In vitro Minimum inhibitory concentration against Staphylococcus aureus 45 ChEMBL. 2840501
MIC (functional) = 0.39 ug ml-1 In vitro Minimum inhibitory concentration against S. epidermidis 3519 ChEMBL. 2840501
MIC (functional) = 0.39 ug ml-1 In vitro Minimum inhibitory concentration against Escherichia coli Juhl ChEMBL. 2840501
MIC (functional) = 0.39 ug ml-1 In vitro Minimum inhibitory concentration against Klebsiella pneumoniae 8045 ChEMBL. 2840501
MIC (functional) = 0.39 ug ml-1 In vitro Minimum inhibitory concentration against Escherichia coli Juhl ChEMBL. 2840501
MIC (functional) = 0.78 ug ml-1 In vitro Minimum inhibitory concentration against Acinetobacter CMX 669 ChEMBL. 2840501
MIC (functional) = 1.56 ug ml-1 In vitro Minimum inhibitory concentration against S. pyogenes 930 ChEMBL. 2840501
MIC (functional) = 3.1 ug ml-1 In vitro Minimum inhibitory concentration against S. faecium ATCC 8043 ChEMBL. 2840501
MIC (functional) = 3.1 ug ml-1 In vitro Minimum inhibitory concentration against Pseudomonas aeruginosa K799/WT ChEMBL. 2840501
MIC (functional) = 6.2 ug ml-1 In vitro Minimum inhibitory concentration against S. bovis A5169 ChEMBL. 2840501
MIC (functional) = 6.2 ug ml-1 In vitro Minimum inhibitory concentration against S. agalactiae CMX 508 ChEMBL. 2840501
MIC (functional) = 12.5 ug ml-1 In vitro Minimum inhibitory concentration against Pseudomonas aeruginosa 5007 ChEMBL. 2840501
Solubility (ADMET) = 0.34 mg ml-1 Compound was evaluated for the solubility in Ringer's buffer solution ChEMBL. 2840501

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 2840501

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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