Detailed information for compound 505250

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.228 | Formula: C16H7F2NO4
  • H donors: 1 H acceptors: 3 LogP: 3.35 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc2c3c(c1F)oc1c(n3cc(c2=O)C(=O)O)cccc1
  • InChi: 1S/C16H7F2NO4/c17-9-5-7-13-15(12(9)18)23-11-4-2-1-3-10(11)19(13)6-8(14(7)20)16(21)22/h1-6H,(H,21,22)
  • InChiKey: PTXQNFVPFPCIIK-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
Echinococcus multilocularis serotonin transporter 0.0167 0.3023 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0028 0 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0167 0.3023 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0167 0.3023 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0167 0.3023 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0028 0 0.5
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0028 0 0.5
Mycobacterium ulcerans histidinol dehydrogenase 0.0487 1 0.5
Mycobacterium tuberculosis Probable histidinol dehydrogenase HisD (HDH) 0.0487 1 0.5
Toxoplasma gondii hypothetical protein 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.3023 1
Plasmodium vivax amine transporter, putative 0.0028 0 0.5
Plasmodium falciparum amino acid transporter, putative 0.0028 0 0.5
Echinococcus granulosus serotonin transporter 0.0167 0.3023 1
Plasmodium falciparum transporter, putative 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.3023 1
Schistosoma mansoni sodium/chloride dependent transporter 0.0167 0.3023 1
Onchocerca volvulus 0.0167 0.3023 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0167 0.3023 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0028 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.3023 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0167 0.3023 1
Loa Loa (eye worm) serotonin transporter b 0.0167 0.3023 1
Toxoplasma gondii hypothetical protein 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6.3 uM Cytotoxicity against human HCT116 cells ChEMBL. 18178085
IC50 (functional) = 6.3 uM Cytotoxicity against human HCT116 cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human DU145 cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human HeLa cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human MDA-MB231 cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human HL60 cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human DU145 cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human HeLa cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human MDA-MB231 cells ChEMBL. 18178085
IC50 (functional) > 50 uM Cytotoxicity against human HL60 cells ChEMBL. 18178085
Inhibition (binding) = 0.5 % Inhibition of human topoisomerase 2alpha assessed as relaxation of supercoiled DNA pBR322 at 2 uM relative to etoposide ChEMBL. 18178085
Inhibition (binding) = 0.5 % Inhibition of human topoisomerase 2alpha assessed as relaxation of supercoiled DNA pBR322 at 2 uM relative to etoposide ChEMBL. 18178085
Inhibition (binding) = 53.5 % Inhibition of calf thymus topoisomerase 1 assessed as relaxation of supercoiled DNA pBR322 at 2 uM relative to etoposide ChEMBL. 18178085
Inhibition (binding) = 82.4 % Inhibition of human topoisomerase 2alpha assessed as relaxation of supercoiled DNA pBR322 at 10 uM relative to etoposide ChEMBL. 18178085
Inhibition (binding) = 82.4 % Inhibition of human topoisomerase 2alpha assessed as relaxation of supercoiled DNA pBR322 at 10 uM relative to etoposide ChEMBL. 18178085
Inhibition (binding) = 96.6 % Inhibition of calf thymus topoisomerase 1 assessed as relaxation of supercoiled DNA pBR322 at 20 uM relative to etoposide ChEMBL. 18178085

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18178085

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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