Detailed information for compound 455703

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.37 | Formula: C20H18F3N3O3
  • H donors: 3 H acceptors: 3 LogP: 3.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.O=C1C(=CC2=NCCc3c2c1[nH]c3)NCCc1ccccc1
  • InChi: 1S/C18H17N3O.C2HF3O2/c22-18-15(20-8-6-12-4-2-1-3-5-12)10-14-16-13(7-9-19-14)11-21-17(16)18;3-2(4,5)1(6)7/h1-5,10-11,20-21H,6-9H2;(H,6,7)
  • InChiKey: SLTWVFLXAZKMEL-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
Brugia malayi Matrixin family protein 0.0038 0.0756 0.0756
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0139 0.9783 0.9783
Mycobacterium ulcerans hydrolase 0.0047 0.1503 0.5
Brugia malayi Matrixin family protein 0.0093 0.5612 0.5612
Brugia malayi Hemopexin family protein 0.0054 0.2187 0.2187
Loa Loa (eye worm) AStacin protease 0.0058 0.2504 0.2504
Onchocerca volvulus 0.0142 1 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0047 0.1503 0.5
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0092 0.5605 1
Echinococcus multilocularis Tolloid protein 1 0.0092 0.5605 0.5605
Trypanosoma cruzi hypothetical protein, conserved 0.0142 1 0.5
Schistosoma mansoni hypothetical protein 0.0054 0.2187 0.2951
Toxoplasma gondii calcium binding egf domain-containing protein 0.003 0 0.5
Mycobacterium leprae PROBABLE HYDROLASE 0.0047 0.1503 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0756 0.0756
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0091 0.5465 0.971
Loa Loa (eye worm) hypothetical protein 0.0089 0.5269 0.5269
Toxoplasma gondii calcium binding egf domain-containing protein 0.003 0 0.5
Onchocerca volvulus 0.0054 0.2187 0.1548
Loa Loa (eye worm) hypothetical protein 0.0038 0.0756 0.0756
Onchocerca volvulus Matrilysin homolog 0.0085 0.4927 0.4512
Loa Loa (eye worm) matrix metalloproteinase 0.0038 0.0756 0.0756
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0142 1 1
Brugia malayi Matrixin family protein 0.0038 0.0756 0.0756
Onchocerca volvulus Matrix metalloproteinase homolog 0.0085 0.4927 0.4512
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0047 0.1503 0.1503
Trypanosoma brucei lipase domain protein, putative 0.0142 1 0.5
Brugia malayi Matrixin family protein 0.0038 0.0756 0.0756
Loa Loa (eye worm) hypothetical protein 0.0038 0.0702 0.0702
Echinococcus granulosus Tolloid protein 1 0.0092 0.5605 0.5605
Loa Loa (eye worm) matrixin family protein 0.0085 0.4927 0.4927
Leishmania major hypothetical protein, conserved 0.0142 1 0.5
Brugia malayi Matrixin family protein 0.0038 0.0756 0.0756
Loa Loa (eye worm) lipase 0.0142 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1503 0.1503
Loa Loa (eye worm) hypothetical protein 0.0038 0.0756 0.0756
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0092 0.5605 0.5605
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0139 0.9783 0.9783
Trypanosoma cruzi hypothetical protein, conserved 0.0142 1 0.5
Loa Loa (eye worm) matrixin family protein 0.0093 0.5612 0.5612
Trichomonas vaginalis lipase containing protein, putative 0.0142 1 0.5
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0142 1 1
Trypanosoma brucei lipase domain protein, putative 0.0142 1 0.5
Trichomonas vaginalis lipase containing protein, putative 0.0142 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.3 uM Cytotoxicity against human MDA-MB468 cells by XTT assay ChEMBL. 17368022
IC50 (functional) = 0.3 uM Cytotoxicity against human MDA-MB468 cells by XTT assay ChEMBL. 17368022
IC50 (functional) = 1.7 uM Cytotoxicity against human MCF7 cells by XTT assay ChEMBL. 17368022
IC50 (functional) = 1.7 uM Cytotoxicity against human MCF7 cells by XTT assay ChEMBL. 17368022
IC50 (functional) = 3.9 uM Cytotoxicity against human HCT116 cells by XTT assay ChEMBL. 17368022
IC50 (functional) = 3.9 uM Cytotoxicity against human HCT116 cells by XTT assay ChEMBL. 17368022

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17368022

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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