Detailed information for compound 1466554

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.437 | Formula: C20H20F3NO4S
  • H donors: 2 H acceptors: 3 LogP: 5.01 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1scc(c1)c1ccc(cc1)OC(F)(F)F)NC[C@@H]1CC[C@H](CC1)C(=O)O
  • InChi: 1S/C20H20F3NO4S/c21-20(22,23)28-16-7-5-13(6-8-16)15-9-17(29-11-15)18(25)24-10-12-1-3-14(4-2-12)19(26)27/h5-9,11-12,14H,1-4,10H2,(H,24,25)(H,26,27)/t12-,14-
  • InChiKey: NUQXNRQZJKOMGW-MQMHXKEQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0603 0.0945 0.5
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl tripeptide synthase 0.1818 0.2927 0.2189
Loa Loa (eye worm) hypothetical protein 0.0032 0.0013 0.0141
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0603 0.0945 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.0026 0.0004 0.0042
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0603 0.0945 0.5
Leishmania major folylpolyglutamate synthetase 0.0603 0.0945 1
Brugia malayi Matrixin family protein 0.0026 0.0004 0.0042
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.3562 0.5774 0.5333
Mycobacterium tuberculosis Possible ligase 0.0603 0.0945 0.0945
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0603 0.0945 1
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.1818 0.2927 0.2927
Loa Loa (eye worm) hypothetical protein 0.0026 0.0004 0.0042
Schistosoma mansoni hypothetical protein 0.0037 0.0022 0.0191
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.3562 0.5774 0.4025
Schistosoma mansoni folylpolyglutamate synthase 0.0603 0.0945 1
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0603 0.0945 0.5
Onchocerca volvulus Matrilysin homolog 0.0026 0.0004 0.0042
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0603 0.0945 0.0945
Loa Loa (eye worm) matrixin family protein 0.0058 0.0056 0.0596
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0603 0.0945 0.5
Onchocerca volvulus 0.0026 0.0004 0.0042
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0 0.5
Brugia malayi Matrixin family protein 0.0026 0.0004 0.0042
Onchocerca volvulus Matrilysin homolog 0.0058 0.0056 0.0596
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6151 1 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0603 0.0945 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0004 0.0042
Mycobacterium leprae possible ligase 0.0603 0.0945 0.0945
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0603 0.0945 0.5
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.6151 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.0056 0.0596
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0603 0.0945 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0032 0.0013 0.0141
Brugia malayi Hemopexin family protein 0.0037 0.0022 0.0232
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0603 0.0945 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0603 0.0945 1
Loa Loa (eye worm) matrixin family protein 0.0064 0.0065 0.0687
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6151 1 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0032 0.0013 0.0013
Mycobacterium ulcerans hydrolase 0.0032 0.0013 0.0013
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.3562 0.5774 0.4025
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0603 0.0945 1
Brugia malayi Matrixin family protein 0.0064 0.0065 0.0687
Loa Loa (eye worm) FolC protein 0.0603 0.0945 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0032 0.0013 0.0013
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.3562 0.5774 0.4025
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.1818 0.2927 0.2927
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.1818 0.2927 0.2927
Brugia malayi Matrixin family protein 0.0026 0.0004 0.0042
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0 0.5
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.1818 0.2927 0.2927
Brugia malayi FolC bifunctional protein 0.0603 0.0945 1
Onchocerca volvulus 0.0037 0.0022 0.0232
Brugia malayi Matrixin family protein 0.0026 0.0004 0.0042
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.6151 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0004 0.0042
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.3562 0.5774 0.5774
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.6151 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.3562 0.5774 0.5774

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibition of MMP-12 catalytic domain ChEMBL. 21111619

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

1 literature reference was collected for this gene.

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