Detailed information for compound 506947

Basic information

Technical information
  • TDR Targets ID: 506947
  • Name: [(2S)-pyrrolidin-2-yl]methyl 4-(hydroxycarbam oyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sul fonylmethyl]piperidine-1-carboxylate
  • MW: 522.657 | Formula: C25H38N4O6S
  • H donors: 3 H acceptors: 5 LogP: 1.24 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)C1(CCN(CC1)C(=O)OC[C@@H]1CCCN1)CS(=O)(=O)N1CCC(CC1)c1ccccc1C
  • InChi: 1S/C25H38N4O6S/c1-19-5-2-3-7-22(19)20-8-13-29(14-9-20)36(33,34)18-25(23(30)27-32)10-15-28(16-11-25)24(31)35-17-21-6-4-12-26-21/h2-3,5,7,20-21,26,32H,4,6,8-18H2,1H3,(H,27,30)/t21-/m0/s1
  • InChiKey: IKHATIJQVUIUCY-NRFANRHFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(2S)-pyrrolidin-2-yl]methyl 4-(hydroxycarbamoyl)-4-[[4-(o-tolyl)-1-piperidyl]sulfonylmethyl]piperidine-1-carboxylate
  • 4-[(hydroxyamino)-oxomethyl]-4-[[4-(o-tolyl)-1-piperidinyl]sulfonylmethyl]-1-piperidinecarboxylic acid [(2S)-2-pyrrolidinyl]methyl ester
  • 4-(hydroxycarbamoyl)-4-[[4-(o-tolyl)piperidino]sulfonylmethyl]piperidine-1-carboxylic acid [(2S)-pyrrolidin-2-yl]methyl ester
  • [(2S)-pyrrolidin-2-yl]methyl 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)-1-piperidyl]sulfonylmethyl]piperidine-1-carboxylate
  • 4-[(hydroxyamino)-oxomethyl]-4-[[4-(2-methylphenyl)-1-piperidinyl]sulfonylmethyl]-1-piperidinecarboxylic acid [(2S)-2-pyrrolidinyl]methyl ester
  • 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)-1-piperidyl]sulfonylmethyl]piperidine-1-carboxylic acid [(2S)-pyrrolidin-2-yl]methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase domain 10 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis disintegrin and metalloproteinase Get druggable targets OG5_131201 All targets in OG5_131201
Echinococcus granulosus disintegrin and metalloproteinase Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma japonicum ko:K04712 fatty acid desaturase, putative Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma mansoni dihydroceramide desaturase Get druggable targets OG5_131201 All targets in OG5_131201
Brugia malayi Disintegrin family protein Get druggable targets OG5_131201 All targets in OG5_131201
Loa Loa (eye worm) disintegrin family protein Get druggable targets OG5_131201 All targets in OG5_131201
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus disintegrin and metalloproteinase 0.0102 0.4327 0.4327
Mycobacterium leprae PROBABLE HYDROLASE 0.0058 0.0748 0.5
Brugia malayi Matrixin family protein 0.0115 0.5339 1
Loa Loa (eye worm) matrixin family protein 0.0105 0.4574 0.8334
Onchocerca volvulus Matrix metalloproteinase homolog 0.0105 0.4574 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.1572 0.1795
Brugia malayi Disintegrin family protein 0.0102 0.4327 0.8104
Schistosoma mansoni hypothetical protein 0.0067 0.1513 0.3496
Schistosoma mansoni dihydroceramide desaturase 0.0102 0.4327 1
Mycobacterium ulcerans hydrolase 0.0058 0.0748 0.5
Brugia malayi Hemopexin family protein 0.0067 0.1513 0.2833
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0058 0.0748 0.14
Onchocerca volvulus Matrilysin homolog 0.0105 0.4574 1
Echinococcus multilocularis disintegrin and metalloproteinase 0.0102 0.4327 0.4327
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0068 0.1572 0.1572
Loa Loa (eye worm) disintegrin family protein 0.0074 0.2083 0.2908
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0058 0.0748 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 1 1
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0068 0.1572 0.1572
Loa Loa (eye worm) matrixin family protein 0.0115 0.5339 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0126 0.0291

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23 nM Inhibition of HER2 sheddase in human BT474 cells ChEMBL. 18068976
IC50 (binding) = 23 nM Inhibition of HER2 sheddase in human BT474 cells ChEMBL. 18068976
IC50 (binding) = 34 nM Inhibition of ADAM10 (unknown origin) ChEMBL. 18068976
IC50 (binding) = 34 nM Inhibition of ADAM10 (unknown origin) ChEMBL. 18068976
IC50 (binding) > 2000 nM Inhibition of MMP2 (unknown origin) ChEMBL. 18068976
IC50 (binding) > 2000 nM Inhibition of MMP2 (unknown origin) ChEMBL. 18068976
IC50 (binding) > 5000 nM Inhibition of MMP1 (unknown origin) ChEMBL. 18068976
IC50 (binding) > 5000 nM Inhibition of MMP1 (unknown origin) ChEMBL. 18068976
Stabilty (ADMET) = 10 % Metabolic stability in human liver microsomes ChEMBL. 18068976

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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