Detailed information for compound 1567015

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.49 | Formula: C21H23N3O4S
  • H donors: 2 H acceptors: 5 LogP: 2.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccncc1)C(C)C
  • InChi: 1S/C21H23N3O4S/c1-15(2)20(21(25)23-26)24(14-16-9-11-22-12-10-16)29(27,28)19-8-7-17-5-3-4-6-18(17)13-19/h3-13,15,20,26H,14H2,1-2H3,(H,23,25)/t20-/m1/s1
  • InChiKey: ICSWIBNMQZLUKX-HXUWFJFHSA-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 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus mitogen activated protein kinase 3 0.1057 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0105 0.0383 1
Trichomonas vaginalis CMGC family protein kinase 0.1057 1 1
Schistosoma mansoni serine/threonine protein kinase 0.1057 1 1
Onchocerca volvulus Matrilysin homolog 0.0105 0.0383 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.1057 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 0.1061 0.0327
Loa Loa (eye worm) matrixin family protein 0.0115 0.0479 0.01
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1057 1 1
Trypanosoma brucei protein kinase, putative 0.1057 1 1
Plasmodium vivax protein kinase Crk2 0.0142 0.0759 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0142 0.0759 0.0759
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.1057 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0142 0.0759 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.1057 1 1
Echinococcus granulosus mitogen activated protein kinase 0.1057 1 1
Brugia malayi Matrixin family protein 0.0115 0.0479 0.0479
Echinococcus multilocularis mitogen activated protein kinase 0.1057 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0142 0.0759 0.0391
Entamoeba histolytica cell division protein kinase 2, putative 0.0142 0.0759 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.1057 1 1
Plasmodium falciparum protein kinase 5 0.0142 0.0759 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0142 0.0759 0.0759
Giardia lamblia Kinase, CMGC MAPK 0.1057 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.1057 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.1057 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.1057 1 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.0648 0.0276
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.1057 1 1
Trichomonas vaginalis CMGC family protein kinase 0.1057 1 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.1057 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0142 0.0759 0.0391
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0142 0.0759 0.0391
Trichomonas vaginalis CMGC family protein kinase 0.1057 1 1
Brugia malayi cell division control protein 2 homolog 0.0142 0.0759 0.0759
Brugia malayi Protein kinase domain containing protein 0.0142 0.0759 0.0759
Trichomonas vaginalis CMGC family protein kinase 0.1057 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0172 0.1061 0.0327

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Inhibition of MMP13 ChEMBL. 21937229
IC50 (binding) = 200 nM Inhibition of MMP2 ChEMBL. 21937229

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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