Detailed information for compound 947589

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.345 | Formula: C18H17N3O4
  • H donors: 2 H acceptors: 2 LogP: 1.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)c1nc2ccc(cc2c(=O)[nH]1)OC
  • InChi: 1S/C18H17N3O4/c1-24-12-5-3-4-11(8-12)10-19-18(23)16-20-15-7-6-13(25-2)9-14(15)17(22)21-16/h3-9H,10H2,1-2H3,(H,19,23)(H,20,21,22)
  • InChiKey: OIMZMIJFLZMLSP-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

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
Onchocerca volvulus 0.0037 0.0044 0.0951
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Brugia malayi hypothetical protein 0.0029 0.0017 0.0009
Loa Loa (eye worm) hypothetical protein 0.0049 0.0084 0.0084
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.0235 0.0228
Brugia malayi Dihydrofolate reductase 0.3073 1 1
Schistosoma mansoni bromodomain containing protein 0.0073 0.0162 0.0162
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1175 0.3775 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0111 0.0103
Echinococcus multilocularis dihydrofolate reductase 0.3073 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0111 0.0103
Loa Loa (eye worm) hypothetical protein 0.0029 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0102 0.0256 0.0256
Loa Loa (eye worm) matrixin family protein 0.0058 0.0113 0.0113
Loa Loa (eye worm) matrix metalloproteinase 0.0026 0.0008 0.0008
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0039 0.0051 0.0051
Brugia malayi Matrixin family protein 0.0064 0.013 0.0122
Loa Loa (eye worm) hypothetical protein 0.0044 0.0067 0.0067
Brugia malayi hypothetical protein 0.0274 0.082 0.0812
Loa Loa (eye worm) dihydrofolate reductase 0.3073 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.0148 0.0141
Schistosoma mansoni hypothetical protein 0.0056 0.0105 0.0105
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.0113 0.2773
Loa Loa (eye worm) hypothetical protein 0.0032 0.0027 0.0027
Echinococcus granulosus survival motor neuron protein 1 0.0274 0.082 0.0813
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.0235 0.0228
Onchocerca volvulus Matrilysin homolog 0.0058 0.0113 0.2773
Brugia malayi Bromodomain containing protein 0.0087 0.0206 0.0199
Echinococcus multilocularis survival motor neuron protein 1 0.0274 0.082 0.0813
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1175 0.3775 1
Schistosoma mansoni survival motor neuron protein 0.0056 0.0105 0.0105
Brugia malayi PHD-finger family protein 0.0029 0.0016 0.0008
Loa Loa (eye worm) hypothetical protein 0.0047 0.0076 0.0076
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0058 0.0051
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3073 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0105 0.0097
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1175 0.3775 1
Chlamydia trachomatis dihydrofolate reductase 0.3073 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0051 0.0043
Loa Loa (eye worm) hypothetical protein 0.0102 0.0256 0.0256
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1175 0.3775 1
Loa Loa (eye worm) hypothetical protein 0.0142 0.0387 0.0387
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3073 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0058 0.0051
Brugia malayi hypothetical protein 0.0142 0.0387 0.0379
Onchocerca volvulus Huntingtin homolog 0.0142 0.0387 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Schistosoma mansoni dihydrofolate reductase 0.3073 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3073 1 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0026 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0026 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0039 0.0051 0.0051
Loa Loa (eye worm) matrixin family protein 0.0064 0.013 0.013
Schistosoma mansoni hypothetical protein 0.0037 0.0044 0.0044
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0939 0.3002 0.2996
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1175 0.3775 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0111 0.0111
Loa Loa (eye worm) hypothetical protein 0.0142 0.0387 0.0387
Schistosoma mansoni eyes absent homolog 0.0102 0.0256 0.0256
Onchocerca volvulus 0.0056 0.0105 0.2557
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0032 0.0027 0.0019
Brugia malayi Bromodomain containing protein 0.0044 0.0067 0.0059
Brugia malayi Hemopexin family protein 0.0037 0.0044 0.0036
Onchocerca volvulus Huntingtin homolog 0.0142 0.0387 1
Brugia malayi hypothetical protein 0.0102 0.0256 0.0249
Echinococcus granulosus dihydrofolate reductase 0.3073 1 1
Loa Loa (eye worm) hypothetical protein 0.0274 0.082 0.082
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.0148 0.0141
Loa Loa (eye worm) hypothetical protein 0.0082 0.019 0.019
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1175 0.3775 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0111 0.0111

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry ChEMBL. 25264600

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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