Detailed information for compound 213310

Basic information

Technical information
  • TDR Targets ID: 213310
  • Name: N-hydroxy-3-methyl-2-(1,1,2,2,3,3,4,4,4-nonaf luorobutylsulfonylamino)butanamide
  • MW: 414.245 | Formula: C9H11F9N2O4S
  • H donors: 3 H acceptors: 4 LogP: 2.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(C(C)C)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
  • InChi: 1S/C9H11F9N2O4S/c1-3(2)4(5(21)19-22)20-25(23,24)9(17,18)7(12,13)6(10,11)8(14,15)16/h3-4,20,22H,1-2H3,(H,19,21)
  • InChiKey: JCUTWTFOYUXMPS-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)butanehydroxamic acid

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
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) References
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) Starlite/ChEMBL References
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
Bos taurus Carbonic anhydrase IV Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi carbonic anhydrase-like protein, putative Carbonic anhydrase IV   312 aa 264 aa 25.4 %
Onchocerca volvulus Carbonic anhydrase IV   312 aa 252 aa 23.4 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 253 aa 26.9 %
Leishmania braziliensis carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 25.6 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 265 aa 26.0 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Loa Loa (eye worm) hypothetical protein Carbonic anhydrase IV   312 aa 268 aa 25.4 %
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Carbonic anhydrase IV   312 aa 322 aa 28.3 %
Schistosoma mansoni carbonic anhydrase-related Carbonic anhydrase IV   312 aa 264 aa 24.2 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Echinococcus multilocularis carbonic anhydrase Carbonic anhydrase IV   312 aa 259 aa 30.1 %
Leishmania mexicana carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 287 aa 26.8 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Brugia malayi Carbonic anhydrase like protein 2 precursor Carbonic anhydrase IV   312 aa 268 aa 24.6 %
Leishmania infantum carbonic anhydrase-like protein Carbonic anhydrase IV   312 aa 277 aa 26.7 %
Echinococcus granulosus carbonic anhydrase Carbonic anhydrase IV   312 aa 304 aa 29.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi nuclear hormone receptor 0.0645 0.9691 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.1302 0.1343
Brugia malayi Matrixin family protein 0.0293 0.2827 0.2917
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.1302 0.1343
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.1302 0.1343
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0645 0.9691 1
Loa Loa (eye worm) hypothetical protein 0.0631 0.9415 0.9715
Mycobacterium leprae PROBABLE HYDROLASE 0.0147 0 0.5
Mycobacterium ulcerans hydrolase 0.0147 0 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.044 0.5697 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1302 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1302 0.5
Loa Loa (eye worm) matrixin family protein 0.0268 0.2356 0.2431
Leishmania major carbonic anhydrase-like protein 0.0214 0.1302 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0268 0.2356 0.1978
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.1302 0.1343
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1302 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1302 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0147 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0293 0.2827 0.2917
Brugia malayi Hemopexin family protein 0.0172 0.0471 0.0486
Onchocerca volvulus Matrilysin homolog 0.0268 0.2356 0.1978
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.1302 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.044 0.5697 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 6.92 Inhibition of MMP9 (unknown origin) ChEMBL. 17275314
Ki (binding) = 7.18 Inhibition of MMP2 (unknown origin) ChEMBL. 17275314
Ki (binding) = 15 nM Inhibitory activity against human isoenzyme Carbonic anhydrase II ChEMBL. 11020282
Ki (binding) = 15 nM Inhibitory activity against human isoenzyme Carbonic anhydrase II ChEMBL. 11020282
Ki (binding) = 20 nM Inhibitory activity against bCA -IV ChEMBL. 11020282
Ki (binding) = 20 nM Inhibitory activity against bCA -IV ChEMBL. 11020282
Ki (binding) = 29 nM Inhibitory activity against human isoenzyme Carbonic anhydrase I ChEMBL. 11020282
Ki (binding) = 29 nM Inhibitory activity against human isoenzyme Carbonic anhydrase I ChEMBL. 11020282
Ki (binding) = 66 nM Inhibitory activity against Matrix metalloproteinase-2 ChEMBL. 11020282
Ki (binding) = 66 nM Inhibitory activity against Matrix metalloproteinase-2 ChEMBL. 11020282
Ki (binding) = 78 nM Inhibitory activity against Clostridium histolyticum collagenase (ChC) was determined ChEMBL. 11020282
Ki (binding) = 78 nM Inhibitory activity against Clostridium histolyticum collagenase (ChC) was determined ChEMBL. 11020282
Ki (binding) = 111 nM Inhibitory activity against Matrix metalloproteinase-8 ChEMBL. 11020282
Ki (binding) = 111 nM Inhibitory activity against Matrix metalloproteinase-8 ChEMBL. 11020282
Ki (binding) = 120 nM Inhibitory activity against Matrix metalloproteinase-9 ChEMBL. 11020282
Ki (binding) = 120 nM Inhibitory activity against Matrix metalloproteinase-9 ChEMBL. 11020282
Ki (binding) > 200 nM Inhibitory activity against matrix metalloproteinase-1 ChEMBL. 11020282
Ki (binding) > 200 nM Inhibitory activity against matrix metalloproteinase-1 ChEMBL. 11020282
log(1/Ki) (binding) = 6.92 Inhibition of MMP9 (unknown origin) ChEMBL. 17275314
log(1/Ki) (binding) = 7.18 Inhibition of MMP2 (unknown origin) ChEMBL. 17275314

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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