Detailed information for compound 2110802

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.161 | Formula: C19H22F3N3O3
  • H donors: 3 H acceptors: 3 LogP: 3.59 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 0
  • SMILES: CC[C@H](C(=NC[C@@]1(N=C(N=C1O)O)C1CC1)O)Cc1ccc(cc1)C(F)(F)F
  • InChi: InChI=1S/C19H22F3N3O3/c1-2-12(9-11-3-5-14(6-4-11)19(20,21)22)15(26)23-10-18(13-7-8-13)16(27)24-17(28)25-18/h3-6,12-13H,2,7-10H2,1H3,(H,23,26)(H2,24,25,27,28)/t12-,18+/m0/s1
  • InChiKey: XTJBTJMEXZEGIF-KPZWWZAWSA-N  

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 14 (membrane-inserted) No references
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 5 No references
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 4 No references
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) No references
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) No references
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) No references
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) No references
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) No references
Homo sapiens matrix metallopeptidase 13 (collagenase 3) No references
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) No references
Canis lupus familiaris ADAM metallopeptidase with thrombospondin type 1 motif 4 No references
Rattus norvegicus A disintegrin-like and metallopeptidase (Reprolysin type) with thrombospondin type 1 motif, 5 (Aggrecanase-2) No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Onchocerca volvulus Matrilysin homolog Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Loa Loa (eye worm) matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064

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 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0795 1 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0432 0.3951 0.7317
Mycobacterium leprae PROBABLE HYDROLASE 0.0237 0.0707 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0237 0.0707 0.5
Loa Loa (eye worm) matrixin family protein 0.0558 0.6049 1
Loa Loa (eye worm) hypothetical protein 0.0437 0.4042 0.6683
Onchocerca volvulus Matrilysin homolog 0.0519 0.54 1
Onchocerca volvulus 0.0276 0.1356 0.2511
Loa Loa (eye worm) matrixin family protein 0.0432 0.3951 0.6533
Loa Loa (eye worm) hypothetical protein 0.0282 0.1449 0.2395
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0282 0.1449 1
Brugia malayi Matrixin family protein 0.0558 0.6049 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.0707 0.1169
Brugia malayi ADAM-TS Spacer 1 family protein 0.0437 0.4042 0.6683
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0237 0.0707 0.1169
Mycobacterium ulcerans hydrolase 0.0237 0.0707 0.5
Brugia malayi Hemopexin family protein 0.0276 0.1356 0.2241

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 nM AlphaScreen Assay BINDINGDB. No reference
IC50 (binding) = 2 nM AlphaScreen Assay BINDINGDB. No reference
IC50 (binding) = 2 nM AlphaScreen Assay BINDINGDB. No reference
IC50 (binding) < 5.1 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 20 nM Shift AlphaScreen Assay BINDINGDB. No reference
IC50 (binding) = 26 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 326 nM Shift AlphaScreen Assay BINDINGDB. No reference
IC50 (binding) = 439 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 704 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 897 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 4189 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 7990 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) = 15342 nM In Vitro Fluorescence Assay BINDINGDB. No reference
IC50 (binding) > 100000 nM In Vitro Fluorescence Assay BINDINGDB. No reference

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

No literature references available for this target.

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