Detailed information for compound 152186

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.353 | Formula: C20H16N2O3
  • H donors: 1 H acceptors: 4 LogP: 1.01 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1(O)C(=O)Cc2c1cc1c3nc4ccccc4cc3Cn1c2=O
  • InChi: 1S/C20H16N2O3/c1-2-20(25)14-9-16-18-12(7-11-5-3-4-6-15(11)21-18)10-22(16)19(24)13(14)8-17(20)23/h3-7,9,25H,2,8,10H2,1H3
  • InChiKey: WMEDPYWNFHPWBH-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 leukotriene A 4 hydrolase 0.0456 0.2274 1
Echinococcus granulosus Solute carrier family 22 5 0.1023 0.5426 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0094 0.026 0.5
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0456 0.2274 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0132 0.0009
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0456 0.2274 0.2178
Toxoplasma gondii peptidase family M13 protein 0.0094 0.026 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1845 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0132 0.0009
Loa Loa (eye worm) hypothetical protein 0.0071 0.0132 0.0009
Loa Loa (eye worm) hypothetical protein 0.0094 0.026 0.0139
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0094 0.026 0.1144
Loa Loa (eye worm) hypothetical protein 0.0094 0.026 0.0139
Loa Loa (eye worm) hypothetical protein 0.0071 0.0132 0.0009
Loa Loa (eye worm) hypothetical protein 0.0094 0.026 0.0139
Mycobacterium leprae probable zinc metalloprotease 0.0094 0.026 0.5
Loa Loa (eye worm) hypothetical protein 0.0071 0.0132 0.0009
Echinococcus granulosus leukotriene A 4 hydrolase 0.0456 0.2274 0.3899
Loa Loa (eye worm) hypothetical protein 0.0071 0.0132 0.0009
Mycobacterium ulcerans zinc metalloprotease 0.0094 0.026 0.5
Brugia malayi hypothetical protein 0.021 0.0903 0.0659

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0.68 DNA topoisomerase I cleavage at 1 uM relative to SN38 ChEMBL. 12873503
Cells arrested (functional) = 78 % Percentage of L1210 leukemia cells arrested in G2+ M phase of cell cycle by 5 uM concentration ChEMBL. 12873503
Cells arrested (functional) = 78 % Percentage of L1210 leukemia cells arrested in G2+ M phase of cell cycle by 5 uM concentration ChEMBL. 12873503
IC50 (functional) = 1 uM Inhibitory concentration of the compound against L1210 leukemia cell proliferation ChEMBL. 12873503
IC50 (functional) = 1 uM Inhibitory concentration of the compound against L1210 leukemia cell proliferation ChEMBL. 12873503
IC50 (functional) = 1 uM Cytotoxicity against mouse L1210 cells ChEMBL. 23578545
Inhibition (binding) = 0.68 % Inhibition of topoisomerase 1 (unknown origin)-mediated DNA cleavage at 1 uM relative to SN-38 ChEMBL. 23578545

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 12873503

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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