Detailed information for compound 84029

Basic information

Technical information
  • TDR Targets ID: 84029
  • Name: (3R)-2-(benzenesulfonyl)-N-hydroxy-3,4-dihydr o-1H-isoquinoline-3-carboxamide
  • MW: 332.374 | Formula: C16H16N2O4S
  • H donors: 2 H acceptors: 4 LogP: 1.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
  • InChi: 1S/C16H16N2O4S/c19-16(17-20)15-10-12-6-4-5-7-13(12)11-18(15)23(21,22)14-8-2-1-3-9-14/h1-9,15,20H,10-11H2,(H,17,19)/t15-/m1/s1
  • InChiKey: ALUHGPANWKZMAA-OAHLLOKOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydroxamic acid
  • (3R)-N-hydroxy-2-(phenylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
  • (3R)-2-besyl-3,4-dihydro-1H-isoquinoline-3-carbohydroxamic acid
  • (3R)-N-hydroxy-2-phenylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
  • (3R)-2-phenylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbohydroxamic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 8 (neutrophil 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni glycogen phosphorylase 0.0216 0.5343 0.5336
Echinococcus granulosus glycogen phosphorylase 0.0216 0.5343 0.5336
Giardia lamblia Glycogen phosphorylase 0.0216 0.5343 0.5
Schistosoma mansoni glycogen phosphorylase 0.0216 0.5343 0.5336
Brugia malayi Matrixin family protein 0.0053 0.1181 0.2127
Schistosoma mansoni hypothetical protein 0.0075 0.1742 0.1729
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.2816 0.4726
Brugia malayi Melibiase family protein 0.0067 0.1535 0.2798
Echinococcus multilocularis Glycosyl transferase, family 35 0.0216 0.5343 0.5336
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0191 0.472 0.4712
Onchocerca volvulus Glycogen phosphorylase homolog 0.0216 0.5343 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.2383 0.2371
Brugia malayi Matrixin family protein 0.0127 0.3085 0.5728
Schistosoma mansoni cpg binding protein 0.003 0.0593 0.0578
Echinococcus multilocularis dnaJ subfamily B 0.0398 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.1181 0.2123
Schistosoma mansoni hypothetical protein 0.0398 1 1
Loa Loa (eye worm) matrixin family protein 0.0117 0.2816 0.5218
Entamoeba histolytica glycogen phosphorylase, putative 0.0216 0.5343 1
Brugia malayi Matrixin family protein 0.0053 0.1181 0.2127
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.2383 0.2371
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2383 0.2371
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.119 0.4539
Entamoeba histolytica glycogen phosphorylase, putative 0.0216 0.5343 1
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0093 0.2218 1
Echinococcus multilocularis cpg binding protein 0.003 0.0593 0.0578
Loa Loa (eye worm) hypothetical protein 0.0064 0.1474 0.2677
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1535 0.1522
Echinococcus granulosus glycogen phosphorylase 0.0216 0.5343 0.5336
Brugia malayi Matrixin family protein 0.0053 0.1181 0.2127
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0064 0.1474 0.2681
Loa Loa (eye worm) hypothetical protein 0.0053 0.1181 0.2123
Echinococcus multilocularis glycogen phosphorylase 0.0216 0.5343 0.5336
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0014 0.0199 0.0183
Echinococcus granulosus cpg binding protein 0.003 0.0593 0.0578
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.1535 0.2873
Onchocerca volvulus 0.0075 0.1742 0.2484
Trichomonas vaginalis glycogen phosphorylase, putative 0.0216 0.5343 1
Loa Loa (eye worm) matrix metalloproteinase 0.0053 0.1181 0.2123
Brugia malayi Hemopexin family protein 0.0075 0.1742 0.3189
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.1352 0.1338
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.2383 0.2371
Toxoplasma gondii melibiase subfamily protein 0.01 0.2383 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0552 0.0937
Trichomonas vaginalis glycogen phosphorylase, putative 0.0216 0.5343 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2383 0.2371
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0191 0.472 0.4712
Brugia malayi carbohydrate phosphorylase 0.0216 0.5343 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2383 0.2371
Schistosoma mansoni glycogen phosphorylase 0.0093 0.2218 0.2206
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0093 0.2218 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0053 0.1181 0.1167
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0044
Echinococcus granulosus Glycosyl transferase family 35 0.0216 0.5343 0.5336
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0552 0.0933
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.2383 0.2371
Loa Loa (eye worm) hypothetical protein 0.0067 0.1535 0.2794
Loa Loa (eye worm) hypothetical protein 0.0053 0.1181 0.2123
Brugia malayi Matrixin family protein 0.0053 0.1181 0.2127
Mycobacterium leprae PROBABLE HYDROLASE 0.0064 0.1474 0.5
Schistosoma mansoni cpg binding protein 0.0028 0.0552 0.0537
Onchocerca volvulus Matrilysin homolog 0.0117 0.2816 0.4726
Echinococcus multilocularis glycogen phosphorylase 0.0216 0.5343 0.5336
Chlamydia trachomatis glycogen phosphorylase 0.0216 0.5343 0.5
Onchocerca volvulus Matrilysin homolog 0.0053 0.1181 0.1313
Onchocerca volvulus 0.0053 0.1181 0.1313
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.1535 0.1522
Schistosoma mansoni cpg binding protein 0.003 0.0593 0.0578
Loa Loa (eye worm) glycogen phosphorylase 0.0216 0.5343 1
Loa Loa (eye worm) matrixin family protein 0.0127 0.3085 0.5726

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM l-1 Inhibition of human neutrophil collagenase [Matrix Metalloproteinase-8, MMP-8] ChEMBL. 10354399
IC50 (binding) = 20 nM l-1 Inhibition of human neutrophil collagenase [Matrix Metalloproteinase-8, MMP-8] ChEMBL. 10354399
IC50 (binding) = 0.042 uM Heparin-binding epidermal growth factor (HB-EGF) shedding inhibition ChEMBL. 11831891

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

2 literature references were collected for this gene.

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