Detailed information for compound 932531

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.323 | Formula: C16H16N4O3
  • H donors: 3 H acceptors: 2 LogP: 1.39 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)c1[nH]c(=O)c2c(n1)[nH]c(c2)C
  • InChi: 1S/C16H16N4O3/c1-9-6-12-13(18-9)19-14(20-15(12)21)16(22)17-8-10-4-3-5-11(7-10)23-2/h3-7H,8H2,1-2H3,(H,17,22)(H2,18,19,20,21)
  • InChiKey: TYPCKUZMTVATJX-UHFFFAOYSA-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 13 (collagenase 3) 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 13 (collagenase 3) 471 aa 448 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0026 0.0528 0.1559
Loa Loa (eye worm) vesicle-fusing ATPase 0.0016 0.0202 0.0156
Brugia malayi Matrixin family protein 0.0064 0.1743 0.1704
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0032 0.0716 1
Echinococcus multilocularis glutathione S transferase 0.0026 0.0515 0.0471
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0118 0.3514 0.3152
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0318 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0202 0.0156
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0118 0.3514 0.3152
Onchocerca volvulus Matrilysin homolog 0.0026 0.053 0.0379
Onchocerca volvulus 0.0037 0.0887 0.1032
Loa Loa (eye worm) hypothetical protein 0.0026 0.053 0.0485
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0028 0.0574 0.053
Loa Loa (eye worm) hypothetical protein 0.0032 0.0716 0.0673
Brugia malayi Glutathione S-transferase 4 0.002 0.0322 0.0277
Onchocerca volvulus Matrilysin homolog 0.0058 0.1571 0.2284
Brugia malayi Protein kinase domain containing protein 0.0188 0.5792 0.5772
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0318 1 1
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0028 0.0574 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.1571 0.2284
Brugia malayi valosin containing protein 0.0016 0.0202 0.0156
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0026 0.0528 0.5
Echinococcus granulosus glutathione S transferase Mu 1 0.0026 0.0515 0.0199
Brugia malayi Matrixin family protein 0.0026 0.053 0.0485
Echinococcus granulosus transitional endoplasmic reticulum atpase 0.0028 0.0574 0.026
Mycobacterium leprae PROBABLE HYDROLASE 0.0032 0.0716 0.5
Schistosoma mansoni GST class-mu 0.0026 0.0515 0.0471
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.2784 0.2751
Schistosoma mansoni glutathione-S-transferase 0.0026 0.0515 0.0471
Brugia malayi Matrixin family protein 0.0026 0.053 0.0485
Loa Loa (eye worm) hypothetical protein 0.0026 0.0515 0.0471
Leishmania major 0.0318 1 1
Echinococcus granulosus glutathione S transferase 0.0088 0.2546 0.2298
Onchocerca volvulus 0.0026 0.053 0.0379
Echinococcus multilocularis glutathione S transferase 0.0026 0.0515 0.0471
Loa Loa (eye worm) hypothetical protein 0.0026 0.053 0.0485
Brugia malayi Matrixin family protein 0.0026 0.053 0.0485
Loa Loa (eye worm) hypothetical protein 0.002 0.0322 0.0277
Toxoplasma gondii cell division protein CDC48AP 0.0017 0.0213 0.00000036182
Toxoplasma gondii cell division protein CDC48CY 0.0028 0.0574 0.0369
Echinococcus multilocularis glutathione S transferase 0.0088 0.2546 0.2512
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0118 0.3514 0.3373
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0318 1 1
Schistosoma mansoni hypothetical protein 0.0037 0.0887 0.0845
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0188 0.5792 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0032 0.0716 0.0673
Loa Loa (eye worm) matrixin family protein 0.0058 0.1571 0.1532
Echinococcus multilocularis prostaglandin H2 D isomerase 0.0114 0.3387 0.3357
Echinococcus multilocularis glutathione S transferase 0.002 0.0322 0.0277
Plasmodium vivax glutathione S-transferase, putative 0.0114 0.3387 1
Brugia malayi Hemopexin family protein 0.0037 0.0887 0.0845
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0026 0.0528 1
Echinococcus granulosus glutathione s transferase mu 0.0026 0.0515 0.0199
Loa Loa (eye worm) matrix metalloproteinase 0.0026 0.053 0.0485
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0026 0.0528 0.0484
Echinococcus granulosus glutathione S transferase 0.0026 0.0515 0.0199
Brugia malayi Matrixin family protein 0.0026 0.053 0.0485
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0318 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0318 1 1
Toxoplasma gondii fructose-bisphospatase I 0.0118 0.3514 0.3373
Giardia lamblia AAA family ATPase 0.0017 0.0213 0.5
Mycobacterium ulcerans hydrolase 0.0032 0.0716 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0188 0.5792 0.5772
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0188 0.5792 0.5772
Schistosoma mansoni serine/threonine protein kinase 0.0188 0.5792 0.5772
Toxoplasma gondii fructose-bisphospatase II 0.0318 1 1
Echinococcus multilocularis glutathione S-transferase 0.0026 0.0515 0.0471
Brugia malayi vesicle-fusing ATPase 0.0016 0.0202 0.0156
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0028 0.0574 0.053
Brugia malayi glutathione transferase 0.0026 0.0515 0.0471
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0318 1 1
Echinococcus multilocularis glutathione S transferase 0.0026 0.0515 0.0471
Echinococcus multilocularis glutathione s transferase mu 0.0026 0.0515 0.0471
Schistosoma mansoni Glutathione S-transferase 28 kDa (GST 28) (GST class-mu) 0.0114 0.3387 0.3357
Loa Loa (eye worm) hypothetical protein 0.0026 0.053 0.0485
Echinococcus granulosus prostaglandin H2 D isomerase 0.0114 0.3387 0.3167
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0118 0.3514 0.3152
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0318 1 1
Entamoeba histolytica cdc48-like protein, putative 0.0026 0.0528 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.2784 0.2544
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0188 0.5792 0.5652
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0188 0.5792 0.5772
Loa Loa (eye worm) matrixin family protein 0.0064 0.1743 0.1704
Echinococcus multilocularis glutathione S transferase 0.002 0.0322 0.0277
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0028 0.0574 0.0461
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0026 0.053 0.0485
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0188 0.5792 0.5772

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1100 nM Inhibition of human recombinant MMP13 catalytic domain using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay ChEMBL. 25192810

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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