Detailed information for compound 19970

Basic information

Technical information
  • TDR Targets ID: 19970
  • Name: 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylami no]-N-hydroxy-3-methylbenzamide
  • MW: 471.365 | Formula: C19H23BrN2O5S
  • H donors: 2 H acceptors: 4 LogP: 3.69 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)S(=O)(=O)N(c1c(C)cc(cc1C(=O)NO)Br)C
  • InChi: 1S/C19H23BrN2O5S/c1-4-5-10-27-15-6-8-16(9-7-15)28(25,26)22(3)18-13(2)11-14(20)12-17(18)19(23)21-24/h6-9,11-12,24H,4-5,10H2,1-3H3,(H,21,23)
  • InChiKey: IHKCSGLIRGMLDE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methyl-amino]-3-methyl-benzenecarbohydroxamic acid
  • 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzenecarbohydroxamic acid
  • 5-bromo-2-[(4-butoxyphenyl)sulfonyl-methyl-amino]-N-hydroxy-3-methyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References
Sus scrofa ADAM17 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Plasmodium yoelii A/G-specific adenine glycosylase, putative ADAM17   112 aa 109 aa 24.8 %
Echinococcus multilocularis disintegrin and metalloproteinase ADAM17   112 aa 99 aa 42.4 %
Trypanosoma congolense hypothetical protein, conserved ADAM17   112 aa 100 aa 29.0 %
Echinococcus granulosus disintegrin and metalloproteinase ADAM17   112 aa 99 aa 42.4 %
Onchocerca volvulus ADAM17   112 aa 98 aa 41.8 %
Onchocerca volvulus Putative glutaminase 3 ADAM17   112 aa 105 aa 45.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0483 0.0561 0.0561
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0483 0.0561 0.0561
Brugia malayi ADAM-TS Spacer 1 family protein 0.029 0.0266 0.0423
Brugia malayi Matrixin family protein 0.1985 0.2869 0.4563
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.078 0.1018 0.3144
Loa Loa (eye worm) hypothetical protein 0.1985 0.2869 0.4121
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0853 0.113 0.349
Loa Loa (eye worm) hypothetical protein 0.1985 0.2869 0.4121
Brugia malayi Matrixin family protein 0.4211 0.6287 1
Loa Loa (eye worm) matrix metalloproteinase 0.1985 0.2869 0.4121
Echinococcus granulosus adam 17 protease 0.0802 0.1052 0.1052
Echinococcus multilocularis adam 17 protease 0.078 0.1018 0.1018
Brugia malayi Matrixin family protein 0.1985 0.2869 0.4563
Loa Loa (eye worm) hypothetical protein 0.2418 0.3533 0.5173
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.2418 0.3533 0.562
Brugia malayi Hemopexin family protein 0.2226 0.3238 0.515
Brugia malayi Matrixin family protein 0.1985 0.2869 0.4563
Onchocerca volvulus Matrilysin homolog 0.4404 0.6582 1
Loa Loa (eye worm) matrixin family protein 0.4404 0.6582 1
Loa Loa (eye worm) hypothetical protein 0.0763 0.0991 0.1148
Loa Loa (eye worm) matrixin family protein 0.4211 0.6287 0.9532
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0434 0.0486 0.0486
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0483 0.0561 0.1734
Brugia malayi Matrixin family protein 0.1985 0.2869 0.4563
Mycobacterium ulcerans hydrolase 0.2418 0.3533 0.5
Loa Loa (eye worm) hypothetical protein 0.1985 0.2869 0.4121
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.2418 0.3533 0.5
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0434 0.0486 0.0486
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.6629 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.4404 0.6582 1
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0368 0.0386 0.0614
Schistosoma mansoni hypothetical protein 0.2226 0.3238 1
Onchocerca volvulus 0.2226 0.3238 0.0994
Mycobacterium leprae PROBABLE HYDROLASE 0.2418 0.3533 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.1985 0.2869 0.886

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Inhibition of Matrix metalloproteinase-9 activity ChEMBL. 11934588
IC50 (binding) = 21 nM Inhibition of Matrix metalloproteinase-9 ChEMBL. 11934587
IC50 (binding) = 21 nM Inhibition of Matrix metalloproteinase-9 activity ChEMBL. 11934588
IC50 (binding) = 21 nM Inhibition of Matrix metalloproteinase-9 ChEMBL. 11934587
IC50 (binding) = 67 nM Inhibition of Tumor necrosis factor alpha converting enzyme ChEMBL. 11934588
IC50 (binding) = 67 nM Inhibition of porcine Tumor necrosis factor alpha converting enzyme ChEMBL. 11934587
IC50 (binding) = 67 nM Inhibition of Tumor necrosis factor alpha converting enzyme ChEMBL. 11934588
IC50 (binding) = 67 nM Inhibition of porcine Tumor necrosis factor alpha converting enzyme ChEMBL. 11934587
IC50 (binding) = 68 nM Inhibition of Matrix metalloproteinase-13 activity ChEMBL. 11934588
IC50 (binding) = 68 nM Inhibition of Matrix metalloproteinase-13 ChEMBL. 11934587
IC50 (binding) = 68 nM Inhibition of Matrix metalloproteinase-13 activity ChEMBL. 11934588
IC50 (binding) = 68 nM Inhibition of Matrix metalloproteinase-13 ChEMBL. 11934587
IC50 (binding) = 2488 nM Inhibition of Matrix metalloproteinase-1 ChEMBL. 11934588
IC50 (binding) = 2488 nM Inhibition of Matrix metalloproteinase-1 ChEMBL. 11934587
IC50 (binding) = 2488 nM Inhibition of Matrix metalloproteinase-1 ChEMBL. 11934588
IC50 (binding) = 2488 nM Inhibition of Matrix metalloproteinase-1 ChEMBL. 11934587
Inhibition (functional) = 0 % Inhibition of LPS-stimulated TNF-alpha production in THP-1 cells at a concentration of 3 microM ChEMBL. 11934588
Inhibition (functional) = 0 % Inhibition of LPS-stimulated TNF-alpha production in THP-1 cells at a concentration of 3 microM ChEMBL. 11934588

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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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