Detailed information for compound 1827265

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.588 | Formula: C18H24N2O6S3
  • H donors: 1 H acceptors: 4 LogP: 1.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CNC(=O)[C@@H]1CC2(CN1S(=O)(=O)c1ccc(cc1)OC)SCCS2
  • InChi: 1S/C18H24N2O6S3/c1-3-26-16(21)11-19-17(22)15-10-18(27-8-9-28-18)12-20(15)29(23,24)14-6-4-13(25-2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,22)/t15-/m0/s1
  • InChiKey: QXPIJDJNYNLQPO-HNNXBMFYSA-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 2 (gelatinase A, 72kDa gelatinase, 72kDa 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
Onchocerca volvulus Matrix metalloproteinase homolog 0.0047 0.0351 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0625 1 0.5
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0026 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0625 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0625 1 0.5
Schistosoma mansoni ephrin receptor 0.0029 0.005 0.0014
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0406 0.0372
Brugia malayi Hemopexin family protein 0.003 0.007 0.007
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0625 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0625 1 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0026 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0051 0.0421 0.0421
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0077 0.0849 0.0816
Loa Loa (eye worm) CAMK protein kinase 0.0028 0.0036 0.0036
Trichomonas vaginalis CMGC family protein kinase 0.0625 1 0.5
Mycobacterium ulcerans hydrolase 0.0026 0 0.5
Onchocerca volvulus 0.003 0.007 0.1093
Schistosoma mansoni serine/threonine protein kinase 0.0625 1 1
Onchocerca volvulus Matrilysin homolog 0.0047 0.0351 1
Schistosoma mansoni hypothetical protein 0.003 0.007 0.0035
Loa Loa (eye worm) matrixin family protein 0.0047 0.0351 0.0351
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0625 1 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0077 0.0849 0.0816
Trichomonas vaginalis CMGC family protein kinase 0.0625 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 0.0625 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0625 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0625 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0625 1 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0029 0.005 0.0014
Echinococcus granulosus mitogen activated protein kinase 0.0625 1 1
Brugia malayi Matrixin family protein 0.0051 0.0421 0.0421
Brugia malayi protein unc-22 0.0028 0.0036 0.0036
Trichomonas vaginalis CMGC family protein kinase 0.0625 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0625 1 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0029 0.005 0.0014
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0028 0.0036 0.0036
Brugia malayi Immunoglobulin I-set domain containing protein 0.0028 0.0036 0.0036
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0625 1 0.5
Trypanosoma brucei protein kinase, putative 0.0625 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0625 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0625 1 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0028 0.0036 0.0036

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of pig kidney microsomal APN using L-Leu-p-nitroanilide as substrate preincubated for 30 mins by UV-vis spectrophotometry ChEMBL. 24247003
IC50 (binding) = 0.325 uM Inhibition of gelatinase A (unknown origin) after 30 mins by spectrophotometry ChEMBL. 24247003

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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