Detailed information for compound 502824

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.327 | Formula: C19H15NO4
  • H donors: 1 H acceptors: 2 LogP: 3.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cccc([nH]1)C(=O)OCc1cccc(c1)Oc1ccccc1
  • InChi: 1S/C19H15NO4/c21-18-11-5-10-17(20-18)19(22)23-13-14-6-4-9-16(12-14)24-15-7-2-1-3-8-15/h1-12H,13H2,(H,20,21)
  • InChiKey: BQQDHHXBQHXQLE-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.065 0.5
Toxoplasma gondii exonuclease III APE 0.0021 0.065 0.1053
Echinococcus multilocularis Glycosyl transferase, family 35 0.0107 0.5143 0.6793
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.049 0.049
Loa Loa (eye worm) hypothetical protein 0.0042 0.1765 0.1765
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0064 0.2919 0.2919
Schistosoma mansoni hypothetical protein 0.0017 0.0475 0.0924
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0.5143 1
Brugia malayi Cytochrome P450 family protein 0.0018 0.049 0.049
Brugia malayi Matrixin family protein 0.0102 0.4888 0.4888
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0077 0.0101
Trypanosoma brucei cytochrome P450, putative 0.0018 0.049 0.753
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.065 0.1265
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0046 0.1975 0.584
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0475 0.0475
Brugia malayi DIX domain containing protein 0.001 0.0077 0.0077
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0077 0.0101
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0475 0.0627
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0064 0.2919 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0046 0.1975 0.3841
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.065 0.0859
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.065 0.065
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.4794 0.9321
Schistosoma mansoni hypothetical protein 0.0017 0.0475 0.0924
Schistosoma mansoni z-protein (S1r protein) 0.001 0.0077 0.0149
Loa Loa (eye worm) glycogen phosphorylase 0.0107 0.5143 0.5143
Echinococcus granulosus GPCR family 2 0.0017 0.0475 0.0627
Loa Loa (eye worm) DIX domain-containing protein 0.001 0.0077 0.0077
Echinococcus granulosus Pleckstrin G protein interacting region 0.001 0.0077 0.0101
Echinococcus granulosus glycogen phosphorylase 0.0107 0.5143 0.6793
Brugia malayi Cytochrome P450 family protein 0.0018 0.049 0.049
Schistosoma mansoni hypothetical protein 0.006 0.2686 0.5223
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0475 0.0475
Schistosoma mansoni ap endonuclease 0.0021 0.065 0.1265
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.2919 0.3856
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.065 1
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.001 0.0077 0.0149
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0475 0.0475
Entamoeba histolytica glycogenphosphorylase, putative 0.0046 0.1975 0.3841
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.1533 0.1533
Mycobacterium leprae PROBABLE HYDROLASE 0.0051 0.2245 0.5
Echinococcus granulosus glycogen phosphorylase 0.0107 0.5143 0.6793
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.049 0.753
Trypanosoma cruzi cytochrome P450, putative 0.0018 0.049 0.753
Toxoplasma gondii cell-cycle-associated protein kinase, putative 0.0114 0.5525 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0046 0.1975 0.3841
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.065 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0475 0.0627
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.065 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.1093 0.1093
Onchocerca volvulus 0.006 0.2686 0.2629
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0038 0.1533 0.1533
Schistosoma mansoni dishevelled 0.001 0.0077 0.0149
Schistosoma mansoni dep domain containing protein 0.001 0.0077 0.0149
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.065 0.0661
Loa Loa (eye worm) hypothetical protein 0.0017 0.0475 0.0475
Brugia malayi regulator of G-protein signaling egl-10 0.001 0.0077 0.0077
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.065 0.065
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.2919 1
Schistosoma mansoni hypothetical protein 0.0017 0.0475 0.0924
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0051 0.2245 0.703
Loa Loa (eye worm) hypothetical protein 0.001 0.0077 0.0077
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0.5143 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0475 0.0627
Loa Loa (eye worm) matrixin family protein 0.0093 0.4448 0.4448
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0046 0.1975 0.6115
Brugia malayi Cytochrome P450 family protein 0.0029 0.1093 0.1093
Echinococcus multilocularis GPCR, family 2 0.0017 0.0475 0.0627
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.001 0.0077 0.0101
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0064 0.2919 0.5677
Schistosoma mansoni hypothetical protein 0.0038 0.1533 0.2981
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.065 0.1265
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0077 0.0101
Schistosoma mansoni regulator of G protein signaling 0.001 0.0077 0.0149
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.2445 0.2445
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.049 0.049
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.065 0.0859
Echinococcus multilocularis regulator of G protein signaling 7 0.001 0.0077 0.0101
Onchocerca volvulus Matrilysin homolog 0.0093 0.4448 0.4405
Schistosoma mansoni hypothetical protein 0.0017 0.0475 0.0924
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.065 0.2228
Brugia malayi Matrixin family protein 0.0042 0.1765 0.1765
Loa Loa (eye worm) hypothetical protein 0.02 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.2693 0.2693
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0042 0.1765 0.3433
Echinococcus granulosus Glycosyl transferase family 35 0.0107 0.5143 0.6793
Brugia malayi Hemopexin family protein 0.006 0.2686 0.2686
Echinococcus multilocularis glycogen phosphorylase 0.0107 0.5143 0.6793
Loa Loa (eye worm) hypothetical protein 0.001 0.0077 0.0077
Loa Loa (eye worm) matrix metalloproteinase 0.0042 0.1765 0.1765
Mycobacterium ulcerans hydrolase 0.0051 0.2245 0.7226
Chlamydia trachomatis glycogen phosphorylase 0.0107 0.5143 0.5
Brugia malayi Matrixin family protein 0.0042 0.1765 0.1765
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.2445 0.2445
Onchocerca volvulus Glycogen phosphorylase homolog 0.0107 0.5143 0.5105
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0077 0.0101
Loa Loa (eye worm) hypothetical protein 0.0042 0.1765 0.1765
Brugia malayi Matrixin family protein 0.0042 0.1765 0.1765
Onchocerca volvulus 0.0042 0.1765 0.1702
Schistosoma mansoni glycogen phosphorylase 0.0046 0.1975 0.3841
Loa Loa (eye worm) hypothetical protein 0.001 0.0077 0.0077
Echinococcus granulosus segment polarity protein dishevelled 0.001 0.0077 0.0101
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0122 0.5946 1
Echinococcus granulosus regulator of G protein signaling 7 0.001 0.0077 0.0101
Brugia malayi hypothetical protein 0.001 0.0077 0.0077
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.001 0.0077 0.0077
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0051 0.2245 0.2245
Loa Loa (eye worm) matrixin family protein 0.0102 0.4888 0.4888
Loa Loa (eye worm) CYP4Cod1 0.0018 0.049 0.049
Loa Loa (eye worm) hypothetical protein 0.001 0.0076 0.0076
Onchocerca volvulus Matrix metalloproteinase homolog 0.0093 0.4448 0.4405
Echinococcus multilocularis glycogen phosphorylase 0.0107 0.5143 0.6793
Schistosoma mansoni glycogen phosphorylase 0.0107 0.5143 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.065 0.1265
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0.5143 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2245 0.2245
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.065 0.1265
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.001 0.0077 0.0077
Loa Loa (eye worm) hypothetical protein 0.0042 0.1765 0.1765
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0064 0.2919 0.3856
Schistosoma mansoni ap endonuclease 0.0021 0.065 0.1265
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0153 0.757 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0064 0.2919 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.065 1
Brugia malayi carbohydrate phosphorylase 0.0107 0.5143 0.5143
Loa Loa (eye worm) hypothetical protein 0.0055 0.2445 0.2445
Plasmodium falciparum MO15-related protein kinase 0.0122 0.5946 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0064 0.2919 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.2445 0.2445
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.065 0.1094
Leishmania major cytochrome p450-like protein 0.0018 0.049 0.1678
Onchocerca volvulus Matrilysin homolog 0.0042 0.1765 0.1702
Brugia malayi hypothetical protein 0.001 0.0077 0.0077
Schistosoma mansoni dishevelled 0.001 0.0077 0.0149
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0475 0.0627
Giardia lamblia Glycogen phosphorylase 0.0107 0.5143 1
Schistosoma mansoni glycogen phosphorylase 0.0107 0.5143 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0.5143 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.02 1 1
Brugia malayi Matrixin family protein 0.0042 0.1765 0.1765
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0153 0.757 1
Echinococcus multilocularis segment polarity protein dishevelled 0.001 0.0077 0.0101

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 150 nM Inhibition of MMP2 (unknown origin) ChEMBL. 18029173
IC50 (binding) > 150 nM Inhibition of MMP9 (unknown origin) ChEMBL. 18029173
IC50 (binding) > 150 nM Inhibition of MMP2 (unknown origin) ChEMBL. 18029173
IC50 (binding) > 150 nM Inhibition of MMP9 (unknown origin) ChEMBL. 18029173
IC50 (binding) = 68 uM Inhibition of MMP1 (unknown origin) ChEMBL. 18029173
IC50 (binding) = 68 uM Inhibition of MMP1 (unknown origin) ChEMBL. 18029173
IC50 (binding) = 118 uM Inhibition of MMP12 (unknown origin) ChEMBL. 18029173
IC50 (binding) = 118 uM Inhibition of MMP12 (unknown origin) ChEMBL. 18029173

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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