Detailed information for compound 992416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.677 | Formula: C25H34N2O6S2
  • H donors: 2 H acceptors: 5 LogP: 4.43 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)CC(C)(C)C)C(=O)O
  • InChi: 1S/C25H34N2O6S2/c1-5-33-19-8-6-17(7-9-19)20-10-11-22(34-20)35(31,32)26-23(24(29)30)18-12-14-27(15-13-18)21(28)16-25(2,3)4/h6-11,18,23,26H,5,12-16H2,1-4H3,(H,29,30)/t23-/m1/s1
  • InChiKey: SDGZTDQOUHNIEB-HSZRJFAPSA-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 matrix metallopeptidase 13 (collagenase 3) 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 phosphatidylinositol 3-related kinase, putative 0.0195 0.1683 0.2135
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0205 0.1819 0.331
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0205 0.1819 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0163 0.124 0.1573
Echinococcus granulosus sodium channel protein 0.0646 0.7881 0.7881
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0163 0.124 0.6814
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0205 0.1819 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0161 0.1219 0.1219
Toxoplasma gondii target of rapamycin (TOR), putative 0.0163 0.124 0.6814
Loa Loa (eye worm) phosphatidylinositol 3 0.0195 0.1683 0.9248
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0205 0.1819 0.1819
Echinococcus multilocularis sodium channel protein 0.0646 0.7881 0.7881
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0314 0.3315 1
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0473 0.5497 1
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0161 0.1219 0.1219
Entamoeba histolytica protein kinase rad3, putative 0.0092 0.0264 0.1449
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.0605 0.4958
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0706 0.3883
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0646 0.7881 0.7881
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0646 0.7881 1
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0473 0.5497 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0102 0.0408 0.2242
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0124 0.0706 0.3883
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0163 0.124 0.6814
Treponema pallidum isoleucyl-tRNA synthetase 0.0205 0.1819 1
Echinococcus multilocularis geminin 0.0171 0.1349 0.1349
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0314 0.3315 1
Schistosoma mansoni isoleucine--tRNA ligase 0.0205 0.1819 0.5488
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0473 0.5497 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0092 0.0264 0.0264
Schistosoma mansoni hypothetical protein 0.0171 0.1349 0.4071
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma cruzi hypothetical protein, conserved 0.0273 0.2747 0.8287
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0163 0.124 0.1573
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0075 0.0036 0.0108
Brugia malayi isoleucyl-tRNA synthetase 0.0205 0.1819 0.5488
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0205 0.1819 0.5488
Chlamydia trachomatis isoleucine--tRNA ligase 0.0205 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma cruzi isoleucyl-tRNA synthetase, putative 0.0205 0.1819 0.5488
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0801 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Leishmania major hypothetical protein, conserved 0.0304 0.3178 0.4033
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0195 0.1683 0.9248
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0191 0.163 0.163
Mycobacterium leprae isoleucyl-tRNA synthetase IleS 0.0205 0.1819 0.331
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Loa Loa (eye worm) hypothetical protein 0.0105 0.0437 0.2402
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0546 0.6496 1
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0408 0.2242
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Giardia lamblia Isoleucyl-tRNA synthetase 0.0205 0.1819 1
Loa Loa (eye worm) matrixin family protein 0.0117 0.0605 0.3323
Loa Loa (eye worm) hypothetical protein 0.0161 0.1219 0.6703
Schistosoma mansoni fkbp-rapamycin associated protein 0.0092 0.0264 0.0795
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0105 0.0437 0.1318
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0163 0.124 0.124
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0195 0.1683 0.9248
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0163 0.124 0.6814
Brugia malayi Matrixin family protein 0.0127 0.0749 0.226
Schistosoma mansoni isoleucine--tRNA ligase 0.0205 0.1819 0.5488
Loa Loa (eye worm) matrixin family protein 0.0127 0.0749 0.4118
Loa Loa (eye worm) hypothetical protein 0.0092 0.0264 0.1449
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0136 0.0868 0.477
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0092 0.0264 0.0264
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0205 0.1819 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0163 0.124 0.374
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0205 0.1819 0.1819
Entamoeba histolytica hypothetical protein 0.0136 0.0868 0.477
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0092 0.0264 0.0795
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0314 0.3315 0.3315
Echinococcus granulosus geminin 0.0171 0.1349 0.1349
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0868 0.477
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Onchocerca volvulus 0.0075 0.0026 0.0214
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0191 0.163 0.163
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0136 0.0868 0.2617
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0092 0.0264 0.0795
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0163 0.124 0.6814
Leishmania major isoleucyl-tRNA synthetase, putative 0.0205 0.1819 0.2308
Leishmania major phosphatidylinositol kinase related protein, putative 0.0075 0.0036 0.0045
Schistosoma mansoni hypothetical protein 0.0171 0.1349 0.4071
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0473 0.5497 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0163 0.124 0.6814
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0163 0.124 0.374
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0314 0.3315 0.3315
Leishmania major phosphatidylinositol 3-kinase, putative 0.0163 0.124 0.1573
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0163 0.124 0.1573
Onchocerca volvulus 0.0161 0.1219 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Loa Loa (eye worm) hypothetical protein 0.0205 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0205 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0163 0.124 0.374
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Schistosoma mansoni hypothetical protein 0.0075 0.0026 0.0079
Echinococcus multilocularis serine protein kinase ATM 0.0136 0.0868 0.0868
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0205 0.1819 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0102 0.0408 0.2242
Onchocerca volvulus Matrilysin homolog 0.0117 0.0605 0.4958
Echinococcus granulosus serine protein kinase ATM 0.0136 0.0868 0.0868
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Mycobacterium tuberculosis Possible DNA glycosylase 0.0473 0.5497 1
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0132 0.082 0.1492
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0205 0.1819 0.2801
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0314 0.3315 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0408 0.2242
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0163 0.124 0.374
Toxoplasma gondii FATC domain-containing protein 0.0136 0.0868 0.477
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0163 0.124 0.124
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0473 0.5497 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0163 0.124 0.374
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0163 0.124 0.6814
Giardia lamblia GTOR 0.0163 0.124 0.6814
Loa Loa (eye worm) hypothetical protein 0.0102 0.0408 0.2242
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0205 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0314 0.3315 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0136 0.0868 0.2617
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0205 0.1819 0.331
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Brugia malayi Hemopexin family protein 0.0075 0.0026 0.0079
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0136 0.0868 0.2617

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.6 nM Inhibition of MMP13 ChEMBL. 19422229
IC50 (binding) = 163 nM Inhibition of MMP13 in presence of 1% bovine serum albumin ChEMBL. 19422229
IC50 (binding) > 10000 nM Inhibition of MMP1 ChEMBL. 19422229

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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