Detailed information for compound 188652

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 452.909 | Formula: C20H21ClN2O6S
  • H donors: 3 H acceptors: 4 LogP: 3.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@]1(C[C@H]2CC[C@H](C1)O2)NS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl
  • InChi: 1S/C20H21ClN2O6S/c21-13-1-3-14(4-2-13)28-15-7-9-18(10-8-15)30(26,27)23-20(19(24)22-25)11-16-5-6-17(12-20)29-16/h1-4,7-10,16-17,23,25H,5-6,11-12H2,(H,22,24)
  • InChiKey: SOOSDOUTIZJYOW-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial 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
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.186 0.982 0.9706
Loa Loa (eye worm) hypothetical protein 0.1084 0.5452 0.5452
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1891 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1891 1 1
Loa Loa (eye worm) hypothetical protein 0.186 0.982 0.982
Brugia malayi Matrixin family protein 0.0127 0.0059 0.5
Mycobacterium ulcerans hypothetical protein 0.1116 0.5632 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1116 0.5632 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1891 1 1
Schistosoma mansoni 6-phosphofructokinase 0.1891 1 0.5
Giardia lamblia Hypothetical protein 0.1116 0.5632 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1116 0.5632 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1891 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.186 0.982 0.9706
Giardia lamblia Hypothetical protein 0.1116 0.5632 0.5
Loa Loa (eye worm) hypothetical protein 0.1891 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.186 0.982 0.9706
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.186 0.982 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1891 1 1
Loa Loa (eye worm) matrixin family protein 0.0127 0.0059 0.0059
Onchocerca volvulus 0.1891 1 1

Activities

Activity type Activity value Assay description Source Reference
Clp (ADMET) = 8.9 ml min-1 kg-1 Plasma clearance (Clp) of the compound was determined in rat ChEMBL. 15177439
F (ADMET) = 39 % Oral bioavailability in rat ChEMBL. 15177439
IC50 (binding) = 0.65 nM Inhibitory activity against matrix metalloproteinase-13 (MMP-13) ChEMBL. 15177439
IC50 (binding) = 0.65 nM Inhibitory activity against matrix metalloproteinase-13 (MMP-13) ChEMBL. 15177439
IC50 (binding) = 180 nM Inhibitory activity against human matrix metalloproteinase-1 (MMP-1) ChEMBL. 15177439
IC50 (binding) = 180 nM Inhibitory activity against human matrix metalloproteinase-1 (MMP-1) ChEMBL. 15177439
Inhibition (functional) = 71 % Inhibition of MMP-13 induced experimental arthritis in hamster knee by 30 mg/kg p.o. ChEMBL. 15177439
Inhibition (functional) = 71 % Inhibition of MMP-13 induced experimental arthritis in hamster knee by 30 mg/kg p.o. ChEMBL. 15177439
Ratio (binding) = 280 Ratio of IC50 of MMP-1 to that of MMP-13 was determined ChEMBL. 15177439
T1/2 (ADMET) = 7.4 hr Half life of the compound was determined in rat ChEMBL. 15177439
Vss (ADMET) = 2.8 l kg-1 Steady state volume distribution of the compound was determined in rat ChEMBL. 15177439

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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