Detailed information for compound 58586

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.773 | Formula: C17H17ClFNO4
  • H donors: 1 H acceptors: 2 LogP: 2.75 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C(=C/1\C(=NC(=C(C1c1c(F)cccc1Cl)C(=O)OC)C)C)/O
  • InChi: 1S/C17H17ClFNO4/c1-8-12(16(21)23-3)15(13(9(2)20-8)17(22)24-4)14-10(18)6-5-7-11(14)19/h5-7,15,21H,1-4H3/b16-12+
  • InChiKey: KBVQWNQUDGWFCF-FOWTUZBSSA-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
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0841 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0063 0 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0063 0 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0841 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.2182 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.2182 0.2182
Brugia malayi hypothetical protein 0.0232 0.2182 0.2182
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0136 0.0947 0.0947
Onchocerca volvulus Huntingtin homolog 0.0136 0.0947 0.17
Trichomonas vaginalis set domain proteins, putative 0.0496 0.557 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0063 0 0.5
Brugia malayi Pre-SET motif family protein 0.0436 0.4796 0.4796
Brugia malayi hypothetical protein 0.0136 0.0947 0.0947
Loa Loa (eye worm) hypothetical protein 0.0136 0.0947 0.0947
Onchocerca volvulus 0.0314 0.3232 0.5803
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.2182 1
Loa Loa (eye worm) hypothetical protein 0.043 0.4718 0.4718
Onchocerca volvulus Huntingtin homolog 0.0136 0.0947 0.17
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0436 0.4796 0.4796
Plasmodium vivax SET domain protein, putative 0.0063 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0841 1 1
Onchocerca volvulus 0.0496 0.557 1
Loa Loa (eye worm) hypothetical protein 0.0841 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 88 % Compound was tested for percent of fraction inhibition by anti-P-450 NF. ChEMBL. 3746811
Inhibition (ADMET) = 88 % Compound was tested for percent of fraction inhibition by anti-P-450 NF. ChEMBL. 3746811
Log 1/EC50 (functional) = 8.12 Effective concentration required to produce mechanical response determined in muscle strips of guinea pig ChEMBL. 2846838
Log 1/IC50 (functional) = 8.37000000000001 Compound was tested for its antagonist activity against calcium channel ChEMBL. 2846838
Rate of oxidation (ADMET) = 0.76 Rate of Oxidation of the compound in human liver microsomes is measured as mean (nmol product) formed / min per nmol cytochrome P-450 ChEMBL. 3746811

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

2 literature references were collected for this gene.

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