Detailed information for compound 326187

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.494 | Formula: C20H25N3O6S
  • H donors: 3 H acceptors: 6 LogP: 1.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H]1N(CCC[C@@]1(C)O)S(=O)(=O)c1ccc(cc1)OCc1cccnc1C
  • InChi: 1S/C20H25N3O6S/c1-14-15(5-3-11-21-14)13-29-16-6-8-17(9-7-16)30(27,28)23-12-4-10-20(2,25)18(23)19(24)22-26/h3,5-9,11,18,25-26H,4,10,12-13H2,1-2H3,(H,22,24)/t18-,20+/m0/s1
  • InChiKey: OIJUXVJLPZUPIP-AZUAARDMSA-N  


Substructure search Similarity search

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 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein 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
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
Schistosoma mansoni ADAM17 peptidase (M12 family) 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
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
Brugia malayi Protein kinase domain containing protein 0.0076 0.0133 0.044
Schistosoma mansoni jun-related protein 0.028 0.2328 1
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0105 0.0448 0.0319
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0105 0.0448 0.1481
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0076 0.0133 0.000000048003
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0076 0.0133 0.0306
Brugia malayi hypothetical protein 0.0271 0.2226 0.7367
Brugia malayi Immunoglobulin I-set domain containing protein 0.0076 0.0133 0.044
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.014 0.0819 0.0696
Brugia malayi Death domain containing protein 0.0076 0.0133 0.044
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0077 0.0138 0.0025
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0345 0.3022 0.2928
Echinococcus multilocularis adam 17 protease 0.0223 0.1712 0.16
Loa Loa (eye worm) hypothetical protein 0.0077 0.0138 0.0318
Echinococcus granulosus adam 17 protease 0.0245 0.1951 0.1842
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.1712 0.7195
Schistosoma mansoni hypothetical protein 0.028 0.2328 1
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.014 0.0819 0.0696
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0076 0.0133 0.000000048003
Loa Loa (eye worm) hypothetical protein 0.0335 0.292 0.6712
Loa Loa (eye worm) hypothetical protein 0.0468 0.4351 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0345 0.3022 0.2928
Echinococcus multilocularis jun protein 0.0345 0.3022 0.2928
Brugia malayi Uncoordinated protein 44 0.0076 0.0133 0.044
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0994 1 1
Echinococcus granulosus jun protein 0.0345 0.3022 0.2928
Loa Loa (eye worm) hypothetical protein 0.0076 0.0133 0.0306
Echinococcus multilocularis Ankyrin 0.0077 0.0138 0.0005
Echinococcus granulosus Ankyrin 0.0077 0.0138 0.0005
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.0345 0.0214
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0105 0.0448 0.0319
Schistosoma mansoni ankyrin 23/unc44 0.0076 0.0133 0.00000021581
Brugia malayi bZIP transcription factor family protein 0.0345 0.3022 1
Onchocerca volvulus 0.0271 0.2226 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.0345 0.0214
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0105 0.0448 0.1433

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 nM Inhibitory concentration against MMP-13 ChEMBL. 15953722
IC50 (functional) = 3.3 nM Inhibitory concentration against TNF-alpha release in LPS treated whole blood ChEMBL. 15953722
IC50 (functional) = 3.3 nM Inhibitory concentration against TNF-alpha release in LPS treated whole blood ChEMBL. 15953722
IC50 (binding) = 51 nM Inhibitory concentration against aggrecanase from porcine chondrocytes using [35S]-sulfate (5 mCi/ml) as radioligand and adding IL-1alpha (5 ng/ml) incubated for 10h ChEMBL. 15953722
IC50 (binding) = 1600 nM Inhibitory concentration against MMP-1 ChEMBL. 15953722
IC50 (binding) = 1600 nM Inhibitory concentration against MMP-1 ChEMBL. 15953722

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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