Detailed information for compound 933808

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.319 | Formula: C17H15N3O3
  • H donors: 2 H acceptors: 2 LogP: 1.87 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)c1nc2ccccc2c(=O)[nH]1
  • InChi: 1S/C17H15N3O3/c1-23-12-6-4-5-11(9-12)10-18-17(22)15-19-14-8-3-2-7-13(14)16(21)20-15/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21)
  • InChiKey: AARSEFXVCWMMKV-UHFFFAOYSA-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 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 7 (matrilysin, uterine) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 10 (stromelysin 2) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 14 (membrane-inserted) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Matrilysin homolog 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
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656

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 10 (stromelysin 2) 476 aa 429 aa 33.1 %
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
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 7 (matrilysin, uterine) 267 aa 234 aa 41.0 %
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
Trypanosoma cruzi fatty acid desaturase, putative 0.0754 0.7358 0.7358
Loa Loa (eye worm) matrixin family protein 0.0593 0.5217 0.709
Brugia malayi acyl-CoA desaturase 0.0754 0.7358 1
Brugia malayi Matrixin family protein 0.0593 0.5217 0.709
Brugia malayi Hemopexin family protein 0.0276 0.1018 0.1383
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.0313 0.2008
Trypanosoma brucei fatty acid desaturase, putative 0.0954 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0754 0.7358 0.7358
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0873 0.8927 1
Onchocerca volvulus 0.0954 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0954 1 1
Brugia malayi Matrixin family protein 0.023 0.0404 0.0549
Onchocerca volvulus Matrilysin homolog 0.023 0.0404 0.0404
Loa Loa (eye worm) hypothetical protein 0.023 0.0404 0.0549
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.028 0.1068 1
Brugia malayi Matrixin family protein 0.023 0.0404 0.0549
Leishmania major fatty-acid desaturase, putative 0.0954 1 1
Onchocerca volvulus 0.0276 0.1018 0.1018
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0199 0 0.5
Mycobacterium ulcerans hydrolase 0.028 0.1068 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0317 0.1557 1
Brugia malayi Matrixin family protein 0.023 0.0404 0.0549
Onchocerca volvulus 0.0954 1 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.028 0.1068 0.1452
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0754 0.7358 0.5
Brugia malayi Matrixin family protein 0.023 0.0404 0.0549
Loa Loa (eye worm) hypothetical protein 0.0468 0.3567 0.4847
Schistosoma mansoni hypothetical protein 0.0276 0.1018 0.6538
Loa Loa (eye worm) acyl-CoA desaturase 0.0754 0.7358 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.051 0.4114 0.4114
Loa Loa (eye worm) hypothetical protein 0.0317 0.1557 0.2116
Echinococcus multilocularis adam 17 protease 0.0223 0.0313 0.035
Echinococcus granulosus adam 17 protease 0.0245 0.0607 0.068
Loa Loa (eye worm) hypothetical protein 0.023 0.0404 0.0549
Plasmodium falciparum stearoyl-CoA desaturase 0.0754 0.7358 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.023 0.0404 0.0549
Loa Loa (eye worm) matrixin family protein 0.051 0.4114 0.5592
Onchocerca volvulus 0.023 0.0404 0.0404
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0873 0.8927 1
Loa Loa (eye worm) hypothetical protein 0.028 0.1068 0.1452
Mycobacterium leprae PROBABLE HYDROLASE 0.028 0.1068 0.5
Onchocerca volvulus Matrilysin homolog 0.0597 0.5267 0.5267

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.6 nM Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (binding) = 12 nM Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) = 12 nM Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) = 300 nM Inhibition of human recombinant MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) = 300 nM Inhibition of human recombinant MMP2 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) = 300 nM Inhibition of recombinant human AMPA-activated MMP2 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (binding) = 1100 nM Inhibition of human recombinant MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) = 1100 nM Inhibition of human recombinant MMP8 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) = 1100 nM Inhibition of recombinant human AMPA-activated MMP8 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (binding) = 3400 nM Inhibition of human recombinant MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) = 3400 nM Inhibition of human recombinant MMP10 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) = 3400 nM Inhibition of recombinant human AMPA-activated MMP10 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (binding) > 10000 nM Inhibition of human recombinant TACE using Cy3-PLAQAV(Cy5Q-L-2,3-diaminopropionic acid)-RSSSRNH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) > 10000 nM Inhibition of human recombinant GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP7 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP1 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP1 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP3 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP7 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP9 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) > 10000 nM Inhibition of human recombinant MMP14 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (binding) > 10000 nM Inhibition of human recombinant TACE using Cy3-PLAQAV(Cy5QL-2,3-diaminopropionic acid)-RSSSR-NH2 substrate by fluorescence assay ChEMBL. 25192810
IC50 (ADMET) > 10000 nM Inhibition of recombinant human TACE using Cy3-PLAQAV(Cy5Q-L-2,3-diaminopropionic acid)-RSSSR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (ADMET) > 10000 nM Inhibition of recombinant human AMPA-activated MMP1 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (binding) > 10000 nM Inhibition of recombinant human AMPA-activated MMP9 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (ADMET) > 10000 nM Inhibition of recombinant human GST-tagged MMP14 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (binding) > 10000 nM Inhibition of recombinant human AMPA-activated MMP7 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552
IC50 (binding) > 10000 nM Inhibition of recombinant human AMPA-activated MMP3 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method LITERATURE. 27825552

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

3 literature references were collected for this gene.

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