Detailed information for compound 323232

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 514.551 | Formula: C24H26N4O7S
  • H donors: 3 H acceptors: 6 LogP: 0.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)N1Cc2ccc(cc2N(CC1C(=O)NO)C(=O)C)C(=O)NC
  • InChi: 1S/C24H26N4O7S/c1-4-5-12-35-19-8-10-20(11-9-19)36(33,34)28-14-18-7-6-17(23(30)25-3)13-21(18)27(16(2)29)15-22(28)24(31)26-32/h6-11,13,22,32H,12,14-15H2,1-3H3,(H,25,30)(H,26,31)
  • InChiKey: OUIRYNJKZCTIHG-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 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative 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 mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein 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 multilocularis adam 17 protease 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
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
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Brugia malayi EGF-like domain containing protein 0.0169 0.1282 0.1049
Brugia malayi Cadherin domain containing protein 0.0169 0.1282 0.1049
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0169 0.1282 0.1049
Loa Loa (eye worm) animal heme peroxidase 0.0522 1 1
Echinococcus granulosus neurogenic locus protein delta 0.0169 0.1282 0.0754
Loa Loa (eye worm) animal heme peroxidase 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Echinococcus multilocularis notch 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Echinococcus granulosus neurogenic locus notch protein 0.0169 0.1282 0.0754
Echinococcus granulosus protein jagged 2 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Onchocerca volvulus 0.0169 0.1282 0.1282
Echinococcus multilocularis fibropellin Ia 0.0169 0.1282 0.0754
Brugia malayi Animal haem peroxidase family protein 0.0522 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0169 0.1282 0.0754
Echinococcus granulosus slit 2 protein 0.0169 0.1282 0.0754
Echinococcus granulosus notch 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Echinococcus multilocularis adam 17 protease 0.0223 0.2619 0.2172
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Echinococcus multilocularis neural cadherin 0.0169 0.1282 0.0754
Echinococcus granulosus protein jagged 2 0.0169 0.1282 0.0754
Onchocerca volvulus 0.0522 1 1
Onchocerca volvulus 0.0522 1 1
Echinococcus granulosus delta-like protein 1 0.0169 0.1282 0.0754
Brugia malayi Animal haem peroxidase family protein 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0169 0.1282 0.1049
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Onchocerca volvulus Dual oxidase homolog 0.0522 1 1
Brugia malayi Animal haem peroxidase family protein 0.0522 1 1
Onchocerca volvulus Peroxidase homolog 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Brugia malayi Peroxidasin 0.0522 1 1
Brugia malayi EGF-like domain containing protein 0.0169 0.1282 0.1049
Echinococcus multilocularis neurogenic locus notch protein 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Echinococcus multilocularis protein jagged 1 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Giardia lamblia High cysteine protein 0.0169 0.1282 0.5
Echinococcus multilocularis fat cadherin tumor suppressor 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0191 0.1841 0.1347
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Echinococcus granulosus neurogenic locus notch protein 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Brugia malayi Animal haem peroxidase family protein 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Loa Loa (eye worm) Notch2 0.0169 0.1282 0.1282
Echinococcus multilocularis neurogenic locus notch protein 4 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Echinococcus granulosus neurogenic locus notch protein 4 0.0169 0.1282 0.0754
Brugia malayi EGF-like domain containing protein 0.0169 0.1282 0.1049
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Onchocerca volvulus 0.0169 0.1282 0.1282
Echinococcus granulosus protein jagged 1 0.0169 0.1282 0.0754
Onchocerca volvulus Slit protein homolog 0.0169 0.1282 0.1282
Brugia malayi EGF-like domain containing protein 0.0169 0.1282 0.1049
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Brugia malayi notch-like transmembrane receptor 0.0169 0.1282 0.1049
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0169 0.1282 0.1282
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Echinococcus granulosus protein jagged 1 0.0169 0.1282 0.0754
Brugia malayi EGF-like domain containing protein 0.0169 0.1282 0.1049
Onchocerca volvulus 0.0169 0.1282 0.1282
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Brugia malayi Animal haem peroxidase family protein 0.0522 1 1
Echinococcus granulosus neural cadherin 0.0169 0.1282 0.0754
Loa Loa (eye worm) matrixin family protein 0.0127 0.026 0.026
Brugia malayi EGF-like domain containing protein 0.0169 0.1282 0.1049
Schistosoma mansoni peroxidasin 0.0522 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0522 1 1
Echinococcus granulosus peroxidasin 0.0522 1 1
Brugia malayi Muscle positioning protein 4 0.0169 0.1282 0.1049
Brugia malayi Blistered cuticle protein 3 0.0522 1 1
Onchocerca volvulus Peroxidasin homolog 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.2619 0.1534
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Brugia malayi EGF-like domain containing protein 0.0169 0.1282 0.1049
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0522 1 1
Onchocerca volvulus Peroxidasin homolog 0.0522 1 1
Echinococcus multilocularis slit 2 protein 0.0169 0.1282 0.0754
Echinococcus granulosus fibropellin Ia 0.0169 0.1282 0.0754
Brugia malayi Cadherin domain containing protein 0.0169 0.1282 0.1049
Echinococcus multilocularis neurogenic locus protein delta 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Loa Loa (eye worm) hypothetical protein 0.0468 0.8675 0.8675
Onchocerca volvulus Chorion peroxidase homolog 0.0522 1 1
Onchocerca volvulus 0.0522 1 1
Echinococcus multilocularis peroxidasin 0.0522 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0191 0.1841 0.1347
Schistosoma mansoni peroxidasin 0.0522 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0169 0.1282 0.1049
Onchocerca volvulus 0.0169 0.1282 0.1282
Echinococcus multilocularis neurogenic locus protein delta 0.0169 0.1282 0.0754
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0169 0.1282 0.1049
Onchocerca volvulus Neurogenic locus notch homolog 0.0169 0.1282 0.1282
Loa Loa (eye worm) hypothetical protein 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Toxoplasma gondii EGF family domain-containing protein 0.0169 0.1282 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Loa Loa (eye worm) notch protein 0.0169 0.1282 0.1282
Onchocerca volvulus 0.0169 0.1282 0.1282
Echinococcus multilocularis protein jagged 2 0.0169 0.1282 0.0754
Brugia malayi Delta serrate ligand family protein 0.0169 0.1282 0.1049
Onchocerca volvulus Putative cubilin 0.0169 0.1282 0.1282
Onchocerca volvulus Peroxidase homolog 0.0522 1 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.1282 0.1282
Loa Loa (eye worm) blistered cuticle protein 3 0.0522 1 1
Echinococcus granulosus adam 17 protease 0.0245 0.3167 0.2754
Echinococcus multilocularis protein jagged 1 0.0169 0.1282 0.0754
Brugia malayi GCC2 and GCC3 family protein 0.0169 0.1282 0.1049

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 41 nM Inhibitory activity against Tumor necrosis factor alpha converting enzyme ChEMBL. 15261259
IC50 (binding) = 41 nM Inhibitory activity against Tumor necrosis factor alpha converting enzyme ChEMBL. 15261259
IC50 (binding) = 42 nM In vitro inhibitory activity against matrix metalloproteinase-13 ChEMBL. 15261259
IC50 (binding) = 42 nM In vitro inhibitory activity against matrix metalloproteinase-13 ChEMBL. 15261259
IC50 (binding) = 813 nM In vitro inhibitory activity against matrix metalloproteinase-1 ChEMBL. 15261259
IC50 (binding) = 813 nM In vitro inhibitory activity against matrix metalloproteinase-1 ChEMBL. 15261259
Inhibition (functional) = 64 % Ability of the compound to inhibit LPS-stimulated TNF production in THP-1 cells at 3 uM concentration ChEMBL. 15261259

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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