Detailed information for compound 1555837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.55 | Formula: C25H26F3N3O7S
  • H donors: 2 H acceptors: 5 LogP: 3.1 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)OCCCn1cnc(c1)c1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C25H26F3N3O7S/c26-25(27,28)38-20-4-2-18(3-5-20)22-16-31(17-29-22)12-1-13-37-19-6-8-21(9-7-19)39(34,35)24(23(32)30-33)10-14-36-15-11-24/h2-9,16-17,33H,1,10-15H2,(H,30,32)
  • InChiKey: JRPLACGAMSWTCU-UHFFFAOYSA-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 3 (stromelysin 1, progelatinase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 7 (matrilysin, uterine) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 14 (membrane-inserted) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing Get druggable targets OG5_129064 All targets in OG5_129064
Onchocerca volvulus Matrilysin homolog Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
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 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 7 (matrilysin, uterine) 267 aa 234 aa 41.0 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
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 multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.1059 0.0962
Loa Loa (eye worm) hypothetical protein 0.0248 0.3016 0.4398
Loa Loa (eye worm) hypothetical protein 0.003 0.014 0.006
Brugia malayi Matrixin family protein 0.0204 0.243 0.3612
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.014 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.0204 0.243 0.3515
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0107 0.001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.1059 0.2742
Mycobacterium leprae PROBABLE HYDROLASE 0.0248 0.3016 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.1059 0.2742
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.1059 0.0962
Brugia malayi intermediate filament protein 0.0027 0.0107 0.0159
Brugia malayi Matrixin family protein 0.0204 0.243 0.3612
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.029 0.3578 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.1064 0.2758
Loa Loa (eye worm) hypothetical protein 0.0204 0.243 0.3515
Schistosoma mansoni hypothetical protein 0.0239 0.2896 0.8036
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.1059 0.0962
Mycobacterium ulcerans hydrolase 0.0248 0.3016 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0107 0.001
Onchocerca volvulus 0.0239 0.2896 0.4137
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0248 0.3016 0.4481
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.014 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.1059 0.1573
Brugia malayi Hemopexin family protein 0.0239 0.2896 0.4304
Loa Loa (eye worm) matrixin family protein 0.0529 0.6729 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0451 0.5701 0.8298
Loa Loa (eye worm) hypothetical protein 0.029 0.3578 0.5246
Onchocerca volvulus Matrilysin homolog 0.0538 0.6849 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.1059 0.2742
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.014 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0777 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.014 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.1059 0.1445
Onchocerca volvulus Matrilysin homolog 0.0204 0.243 0.3446
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.014 0.5
Brugia malayi Matrixin family protein 0.0204 0.243 0.3612
Brugia malayi Matrixin family protein 0.0529 0.6729 1
Brugia malayi hypothetical protein 0.003 0.014 0.0208
Onchocerca volvulus 0.0204 0.243 0.3446
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.1059 0.0962
Loa Loa (eye worm) matrixin family protein 0.0451 0.5701 0.8449
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.014 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.014 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0107 0.0159
Leishmania major hypothetical protein, conserved 0.003 0.014 0.5
Brugia malayi Matrixin family protein 0.0204 0.243 0.3612
Loa Loa (eye worm) hypothetical protein 0.0027 0.0107 0.001
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0248 0.3016 0.5
Loa Loa (eye worm) hypothetical protein 0.0204 0.243 0.3515

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.7 nM Inhibition of human MMP-13 ChEMBL. 21507637
Ki (binding) = 59 nM Inhibition of human MMP-3 ChEMBL. 21507637
Ki (binding) = 74 nM Inhibition of human MMP-8 ChEMBL. 21507637
Ki (binding) = 530 nM Inhibition of human MMP-2 ChEMBL. 21507637
Ki (binding) = 1800 nM Inhibition of human MMP-9 ChEMBL. 21507637
Ki (binding) = 6000 nM Inhibition of human MMP-7 ChEMBL. 21507637
Ki (binding) > 10000 nM Inhibition of human MMP-14 ChEMBL. 21507637
Ki (binding) > 10000 nM Inhibition of human MMP-1 ChEMBL. 21507637

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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