Detailed information for compound 1604787

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.465 | Formula: C17H18N2O6S2
  • H donors: 2 H acceptors: 4 LogP: 1.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H]1CSCN1S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)OC
  • InChi: 1S/C17H18N2O6S2/c1-24-12-2-4-13(5-3-12)25-14-6-8-15(9-7-14)27(22,23)19-11-26-10-16(19)17(20)18-21/h2-9,16,21H,10-11H2,1H3,(H,18,20)/t16-/m0/s1
  • InChiKey: CYFUZHPFHKFWQX-INIZCTEOSA-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 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0271 0.0831 0.0831
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0271 0.0831 0.0802
Loa Loa (eye worm) matrixin family protein 0.0102 0.0039 0.0039
Schistosoma mansoni isocitrate dehydrogenase 0.0271 0.0831 0.0802
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2231 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2231 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0271 0.0831 0.0795
Entamoeba histolytica tartrate dehydrogenase, putative 0.0271 0.0831 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0271 0.0831 0.0795
Onchocerca volvulus Matrix metalloproteinase homolog 0.0093 0 0.5
Brugia malayi Probable isocitrate dehydrogenase 0.0271 0.0831 0.0795
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0271 0.0831 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.2231 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2231 1 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2231 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2231 1 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2231 1 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2231 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0271 0.0831 0.0795
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0271 0.0831 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2231 1 0.5
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0271 0.0831 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2231 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.2231 1 0.5
Schistosoma mansoni unc-13 (munc13) 0.0271 0.0831 0.0802
Onchocerca volvulus Matrilysin homolog 0.0093 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0271 0.0831 0.0567
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0271 0.0831 0.0831
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2231 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2231 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0271 0.0831 0.0567
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2231 1 0.5
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2231 1 0.5
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0271 0.0831 0.0795
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2231 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0271 0.0831 0.0567
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2231 1 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0271 0.0831 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0271 0.0831 0.0567
Loa Loa (eye worm) isocitrate dehydrogenase 0.2231 1 1
Brugia malayi Isocitrate dehydrogenase 0.2231 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of MMP8 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984
IC50 (binding) Inhibition of MMP12 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984
IC50 (binding) Inhibition of MMP3 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984
IC50 (binding) Inhibition of MMP14 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984
IC50 (binding) Inhibition of MMP1 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984
IC50 (binding) = 2 nM Inhibition of MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984
IC50 (binding) = 9 nM Inhibition of full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr prior substrate addition measured after 30 mins by spectrofluorimetry ChEMBL. 22386984

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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