Detailed information for compound 1827259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.618 | Formula: C21H22N4O6S3
  • H donors: 2 H acceptors: 6 LogP: 2.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1CC2(CN1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])SCCS2)NNC(=O)Cc1ccccc1
  • InChi: 1S/C21H22N4O6S3/c26-19(12-15-4-2-1-3-5-15)22-23-20(27)18-13-21(32-10-11-33-21)14-24(18)34(30,31)17-8-6-16(7-9-17)25(28)29/h1-9,18H,10-14H2,(H,22,26)(H,23,27)/t18-/m0/s1
  • InChiKey: PRHFZBDCPUXSTK-SFHVURJKSA-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 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
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0247 0.0077
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0038 0.0057 0.0022
Brugia malayi FXNA 0.0229 0.1413 0.1413
Loa Loa (eye worm) hypothetical protein 0.0038 0.0055 0.002
Loa Loa (eye worm) hypothetical protein 0.0038 0.0055 0.002
Entamoeba histolytica protein kinase, putative 0.0192 0.1149 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0247 0.0247
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0149 0.0114
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0247 0.0247
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0229 0.1413 0.1264
Loa Loa (eye worm) matrixin family protein 0.0051 0.0149 0.0115
Loa Loa (eye worm) hypothetical protein 0.0229 0.1413 0.1383
Loa Loa (eye worm) hypothetical protein 0.0229 0.1413 0.1383
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0149 0.0149
Brugia malayi hypothetical protein 0.0125 0.0674 0.0674
Loa Loa (eye worm) hypothetical protein 0.0038 0.0055 0.002
Brugia malayi TAR-binding protein 0.0065 0.0247 0.0247
Onchocerca volvulus Fxna peptidase homolog 0.0229 0.1413 0.1413
Leishmania major glutaminyl cyclase, putative 0.0229 0.1413 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0192 0.1149 0.1149
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0229 0.1413 0.1413
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0149 0.0149
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0228 0.0058
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0247 0.0212
Onchocerca volvulus 0.0049 0.0137 0.0137
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0827 0.5652 0.5576
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0247 0.0212
Brugia malayi hypothetical protein 0.0038 0.0055 0.0055
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0229 0.1413 0.1264
Loa Loa (eye worm) hypothetical protein 0.0051 0.0149 0.0114
Echinococcus granulosus protein kinase shaggy 0.0192 0.1149 0.0995
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0192 0.1149 0.0995
Brugia malayi intracellular kinase 0.0192 0.1149 0.1149
Toxoplasma gondii peptidase, M28 family protein 0.0229 0.1413 1
Onchocerca volvulus Huntingtin homolog 0.0125 0.0674 0.0674
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0035 0.0035
Schistosoma mansoni nicalin (M28 family) 0.0229 0.1413 0.1413
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0229 0.1413 0.1264
Loa Loa (eye worm) matrixin family protein 0.0047 0.0119 0.0085
Loa Loa (eye worm) hypothetical protein 0.0125 0.0674 0.0642
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0192 0.1149 0.0995
Trypanosoma cruzi glutaminyl cyclase, putative 0.0229 0.1413 1
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1413 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.0674 0.0642
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0038 0.0057 0.0057
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0229 0.1413 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0247 0.0247
Loa Loa (eye worm) leucyl aminopeptidase 0.0229 0.1413 0.1383
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0229 0.1413 0.1413
Brugia malayi leucyl aminopeptidase 0.0229 0.1413 0.1413
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0228 0.0228
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0192 0.1149 0.1118
Onchocerca volvulus Huntingtin homolog 0.0125 0.0674 0.0674
Onchocerca volvulus Fxna peptidase homolog 0.0229 0.1413 0.1413
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.1441 1 1
Toxoplasma gondii hypothetical protein 0.0229 0.1413 1
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0038 0.0057 0.0057
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0192 0.1149 0.7769
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0247 0.0247
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0192 0.1149 0.1118
Onchocerca volvulus 0.0229 0.1413 0.1413
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1413 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0169 0.0135
Echinococcus granulosus tar DNA binding protein 0.0065 0.0247 0.0077
Onchocerca volvulus 0.0054 0.0169 0.0169
Onchocerca volvulus Matrix metalloproteinase homolog 0.0047 0.0119 0.0119
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0229 0.1413 0.1264
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0247 0.0247
Mycobacterium ulcerans hypothetical protein 0.0229 0.1413 1
Echinococcus granulosus survival motor neuron protein 1 0.0241 0.1498 0.1351
Giardia lamblia Kinase, CMGC GSK 0.0192 0.1149 0.5
Brugia malayi Matrixin family protein 0.0051 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0241 0.1498 0.1469
Schistosoma mansoni Fxna peptidase (M28 family) 0.0229 0.1413 0.1413
Schistosoma mansoni survival motor neuron protein 0.0049 0.0137 0.0137
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0143 0.0143
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0229 0.1413 0.1264
Giardia lamblia Kinase, CMGC GSK 0.0192 0.1149 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0192 0.1149 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0077 0.0331 0.0163
Onchocerca volvulus 0.0192 0.1149 0.1149
Loa Loa (eye worm) hypothetical protein 0.0038 0.0055 0.002
Onchocerca volvulus Protein cycle homolog 0.0038 0.0057 0.0057
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0247 0.0247
Leishmania major hypothetical protein, conserved 0.0229 0.1413 1
Brugia malayi RNA binding protein 0.0065 0.0247 0.0247
Brugia malayi hypothetical protein 0.0038 0.0057 0.0057
Plasmodium falciparum glycogen synthase kinase 3 0.0192 0.1149 0.5
Onchocerca volvulus Glutaminyl cyclase homolog 0.1441 1 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.1441 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.0241 0.1498 0.1351
Echinococcus multilocularis protein kinase shaggy 0.0192 0.1149 0.0995
Onchocerca volvulus Fxna peptidase homolog 0.0229 0.1413 0.1413
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0038 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.0229 0.1413 0.1383
Loa Loa (eye worm) hypothetical protein 0.0229 0.1413 0.1383
Schistosoma mansoni hypothetical protein 0.0049 0.0137 0.0137
Brugia malayi hypothetical protein 0.0241 0.1498 0.1498
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0038 0.0055 0.0055
Entamoeba histolytica protein kinase domain containing protein 0.0192 0.1149 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0035 0.0035
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0192 0.1149 0.7769
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0229 0.1413 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0137 0.0137
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0228 0.0228
Loa Loa (eye worm) hypothetical protein 0.1441 1 1
Brugia malayi nicalin 0.0229 0.1413 0.1413
Brugia malayi hypothetical protein 0.0054 0.0169 0.0169
Mycobacterium tuberculosis Conserved protein 0.0229 0.1413 1
Onchocerca volvulus Matrilysin homolog 0.0047 0.0119 0.0119
Loa Loa (eye worm) RNA binding protein 0.0065 0.0247 0.0212
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0229 0.1413 1
Trypanosoma brucei glutaminyl cyclase, putative 0.0229 0.1413 1
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.1413 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0054 0.0171 0.0136
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.1441 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0228 0.0058
Trypanosoma cruzi glutaminyl cyclase, putative 0.0229 0.1413 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0192 0.1149 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0077 0.0331 0.0163

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 30 mins by UV-vis spectrophotometry ChEMBL. 24247003
IC50 (binding) = 1.802 uM Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry ChEMBL. 24247003

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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