Detailed information for compound 273406

Basic information

Technical information
  • TDR Targets ID: 273406
  • Name: (2R)-N-hydroxy-3-phenyl-2-[(4-phenylphenyl)su lfonylamino]propanamide
  • MW: 396.46 | Formula: C21H20N2O4S
  • H donors: 3 H acceptors: 4 LogP: 3.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C21H20N2O4S/c24-21(22-25)20(15-16-7-3-1-4-8-16)23-28(26,27)19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20,23,25H,15H2,(H,22,24)/t20-/m1/s1
  • InChiKey: UPCAIRKRFXQRRM-HXUWFJFHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R)-3-phenyl-2-[(4-phenylphenyl)sulfonylamino]propanehydroxamic acid
  • (2R)-[(4-Biphenylylsulfonyl)amino]-N-hydroxy-3-phenylpropionamide
  • BiPS
  • MMP-2/MMP-9 Inhibitor II
  • NSC727634

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 matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa 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
Onchocerca volvulus Matrix metalloproteinase homolog 0.0093 0.2061 1
Echinococcus multilocularis nmda type glutamate receptor 0.023 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0153 0.5524 0.5524
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.2445 0.2936
Echinococcus granulosus glutamate receptor NMDA 0.0172 0.6645 0.2503
Schistosoma mansoni glutamate receptor NMDA 0.0197 0.8069 1
Onchocerca volvulus Matrilysin homolog 0.0093 0.2061 1
Echinococcus granulosus nmda type glutamate receptor 0.0181 0.7127 0.3582
Echinococcus multilocularis nmda type glutamate receptor 0.0181 0.7127 0.7127
Brugia malayi Matrixin family protein 0.0102 0.255 1
Loa Loa (eye worm) matrixin family protein 0.0102 0.255 1
Echinococcus multilocularis glutamate receptor NMDA 0.0172 0.6645 0.6645

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 2.5 uM Maximum plasma concentration (Cmax) after p.o. administration of 200 mg/kg in mice ChEMBL. 9484512
Cmax (ADMET) = 2.5 uM Maximum plasma concentration (Cmax) after p.o. administration of 200 mg/kg in mice ChEMBL. 9484512
IC50 (binding) = 0.0028 ug ml-1 Inhibition of human MMP9 by quenched fluorescense assay ChEMBL. 17027271
IC50 (binding) = 0.0028 ug ml-1 Inhibition of human MMP9 by quenched fluorescense assay ChEMBL. 17027271
IC50 (binding) = 0.017 uM Inhibitory activity against human gelatinase A (matrix metalloproteinase-2 MMP2) ChEMBL. 9484512
IC50 (binding) = 0.017 uM Inhibitory activity against human gelatinase A (matrix metalloproteinase-2 MMP2) ChEMBL. 9484512
IC50 (binding) = 0.03 uM Inhibitory activity against human gelatinase B (Matrix metalloproteinase-9) ChEMBL. 9484512
IC50 (binding) = 0.03 uM Inhibitory activity against human gelatinase B (Matrix metalloproteinase-9) ChEMBL. 9484512

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.