Detailed information for compound 995851

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 508.651 | Formula: C24H32N2O6S2
  • H donors: 2 H acceptors: 5 LogP: 4.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)c1ccc(s1)S(=O)(=O)N[C@H](C1CCN(CC1)C(=O)C(C)(C)C)C(=O)O
  • InChi: 1S/C24H32N2O6S2/c1-5-32-18-8-6-16(7-9-18)19-10-11-20(33-19)34(30,31)25-21(22(27)28)17-12-14-26(15-13-17)23(29)24(2,3)4/h6-11,17,21,25H,5,12-15H2,1-4H3,(H,27,28)/t21-/m1/s1
  • InChiKey: GJYPNXKSSHMLOC-OAQYLSRUSA-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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
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
Schistosoma mansoni isoleucine--tRNA ligase 0.0205 0.1819 0.5488
Giardia lamblia Isoleucyl-tRNA synthetase 0.0205 0.1819 1
Leishmania major isoleucyl-tRNA synthetase, putative 0.0205 0.1819 0.2308
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0163 0.124 0.6814
Leishmania major phosphatidylinositol 3-kinase, putative 0.0163 0.124 0.1573
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0314 0.3315 1
Echinococcus multilocularis serine protein kinase ATM 0.0136 0.0868 0.0868
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Mycobacterium leprae Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA GLYCOSYLASE) 0.0473 0.5497 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma cruzi target of rapamycin kinase 3 0.0163 0.124 0.374
Wolbachia endosymbiont of Brugia malayi formamidopyrimidine-DNA glycosylase 0.0473 0.5497 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0314 0.3315 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.0605 0.4958
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0102 0.0408 0.2242
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0136 0.0868 0.2617
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0136 0.0868 0.2617
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Giardia lamblia GTOR 0.0163 0.124 0.6814
Leishmania major hypothetical protein, conserved 0.0304 0.3178 0.4033
Mycobacterium tuberculosis Possible DNA glycosylase 0.0473 0.5497 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Entamoeba histolytica isoleucyl-tRNA synthetase, putative 0.0205 0.1819 1
Echinococcus multilocularis isoleucyl tRNA synthetase, cytoplasmic 0.0205 0.1819 0.1819
Wolbachia endosymbiont of Brugia malayi isoleucyl-tRNA synthetase 0.0205 0.1819 0.331
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0191 0.163 0.163
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0314 0.3315 1
Echinococcus granulosus geminin 0.0171 0.1349 0.1349
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0163 0.124 0.1573
Toxoplasma gondii isoleucyl-tRNA synthetase family protein 0.0205 0.1819 1
Schistosoma mansoni hypothetical protein 0.0075 0.0026 0.0079
Mycobacterium tuberculosis Probable formamidopyrimidine-DNA glycosylase Fpg (FAPY-DNA glycosylase) 0.0473 0.5497 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0092 0.0264 0.0795
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0163 0.124 0.374
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 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) matrixin family protein 0.0127 0.0749 0.4118
Schistosoma mansoni hypothetical protein 0.0171 0.1349 0.4071
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0646 0.7881 1
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0092 0.0264 0.0264
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0163 0.124 0.1573
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0163 0.124 0.374
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0163 0.124 0.6814
Trichomonas vaginalis isoleucyl tRNA synthetase, putative 0.0205 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0195 0.1683 0.9248
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0195 0.1683 0.9248
Mycobacterium ulcerans formamidopyrimidine-DNA glycosylase 0.0473 0.5497 1
Onchocerca volvulus Matrilysin homolog 0.0117 0.0605 0.4958
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0136 0.0868 0.477
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0105 0.0437 0.1318
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Onchocerca volvulus 0.0161 0.1219 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Schistosoma mansoni isoleucine--tRNA ligase 0.0205 0.1819 0.5488
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0163 0.124 0.374
Echinococcus granulosus isoleucyl trna synthetase mitochondrial 0.0161 0.1219 0.1219
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0205 0.1819 0.2801
Plasmodium vivax isoleucine--tRNA ligase, putative 0.0205 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0102 0.0408 0.2242
Echinococcus multilocularis sodium channel protein 0.0646 0.7881 0.7881
Loa Loa (eye worm) hypothetical protein 0.0092 0.0264 0.1449
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
Schistosoma mansoni fkbp-rapamycin associated protein 0.0092 0.0264 0.0795
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0163 0.124 0.1573
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0195 0.1683 0.2135
Brugia malayi isoleucyl-tRNA synthetase 0.0205 0.1819 0.5488
Loa Loa (eye worm) phosphatidylinositol 3 0.0163 0.124 0.6814
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0163 0.124 0.6814
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0314 0.3315 0.3315
Onchocerca volvulus 0.0075 0.0026 0.0214
Plasmodium falciparum isoleucine--tRNA ligase, putative 0.0546 0.6496 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0092 0.0264 0.0795
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
Toxoplasma gondii FATC domain-containing protein 0.0136 0.0868 0.477
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0124 0.0706 0.3883
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0075 0.0036 0.0108
Echinococcus multilocularis 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
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Echinococcus granulosus sodium channel protein 0.0646 0.7881 0.7881
Entamoeba histolytica protein kinase rad3, putative 0.0092 0.0264 0.1449
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Brugia malayi Matrixin family protein 0.0127 0.0749 0.226
Mycobacterium ulcerans isoleucyl-tRNA synthetase 0.0205 0.1819 0.331
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Loa Loa (eye worm) hypothetical protein 0.0161 0.1219 0.6703
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 brucei phosphatidylinositol 4-kinase, putative 0.0163 0.124 0.6814
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
Treponema pallidum isoleucyl-tRNA synthetase 0.0205 0.1819 1
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
Schistosoma mansoni hypothetical protein 0.0171 0.1349 0.4071
Loa Loa (eye worm) matrixin family protein 0.0117 0.0605 0.3323
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Brugia malayi Hemopexin family protein 0.0075 0.0026 0.0079
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0801 1 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0163 0.124 0.124
Trichomonas vaginalis PIKK family atypical protein kinase 0.0124 0.0706 0.3883
Loa Loa (eye worm) hypothetical protein 0.0105 0.0437 0.2402
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.0408 0.2242
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0314 0.3315 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0092 0.0264 0.0264
Echinococcus multilocularis geminin 0.0171 0.1349 0.1349
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Trypanosoma brucei isoleucyl-tRNA synthetase, putative 0.0205 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Loa Loa (eye worm) phosphatidylinositol 3 0.0195 0.1683 0.9248
Mycobacterium tuberculosis Isoleucyl-tRNA synthetase IleS 0.0132 0.082 0.1492
Echinococcus multilocularis isoleucyl tRNA synthetase, mitochondrial 0.0161 0.1219 0.1219
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Loa Loa (eye worm) hypothetical protein 0.0205 0.1819 1
Trypanosoma cruzi hypothetical protein, conserved 0.0273 0.2747 0.8287
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0136 0.0868 0.2617
Loa Loa (eye worm) isoleucyl-tRNA synthetase 0.0205 0.1819 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0163 0.124 0.124
Leishmania major phosphatidylinositol kinase related protein, putative 0.0075 0.0036 0.0045
Trichomonas vaginalis PIKK family atypical protein kinase 0.0163 0.124 0.6814
Entamoeba histolytica hypothetical protein 0.0136 0.0868 0.477
Loa Loa (eye worm) hypothetical protein 0.0102 0.0408 0.2242
Toxoplasma gondii target of rapamycin (TOR), putative 0.0163 0.124 0.6814
Brugia malayi isoleucyl-tRNA synthetase family protein 0.0205 0.1819 0.5488
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0163 0.124 0.6814
Trichomonas vaginalis PIKK family atypical protein kinase 0.0092 0.0264 0.1449
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0314 0.3315 0.3315
Echinococcus granulosus isoleucyl tRNA synthetase, cytoplasmic 0.0205 0.1819 0.1819
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0868 0.477
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0163 0.124 0.374
Echinococcus granulosus serine protein kinase ATM 0.0136 0.0868 0.0868
Chlamydia trachomatis isoleucine--tRNA ligase 0.0205 0.1819 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Inhibition of MMP13 ChEMBL. 19422229
IC50 (binding) = 250 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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