Detailed information for compound 455615

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.899 | Formula: C21H26ClN3O9
  • H donors: 2 H acceptors: 5 LogP: 0.7 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@](NC(=O)CN1C(=O)CC[C@@H](C1=O)NC(=O)c1cc(OC)c(c(c1)OC)OC)(Cl)C
  • InChi: 1S/C21H26ClN3O9/c1-21(22,20(30)34-5)24-15(26)10-25-16(27)7-6-12(19(25)29)23-18(28)11-8-13(31-2)17(33-4)14(9-11)32-3/h8-9,12H,6-7,10H2,1-5H3,(H,23,28)(H,24,26)/t12-,21+/m0/s1
  • InChiKey: NGZKBBDWDWWOBY-LAJNKCICSA-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

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
Echinococcus multilocularis cytosolic carboxypeptidase protein 5 0.0116 0.1138 0.0714
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Onchocerca volvulus 0.0631 1 1
Trypanosoma brucei Carboxypeptidase-like protein 0.0116 0.1138 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0116 0.1138 0.7238
Schistosoma mansoni peptidase 0.0116 0.1138 0.1138
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0116 0.1138 0.5
Trypanosoma cruzi zinc carboxypeptidase, putative 0.0116 0.1138 0.5
Echinococcus granulosus Zinc carboxypeptidase family protein 0.0116 0.1138 0.0714
Loa Loa (eye worm) zinc carboxypeptidase 0.0116 0.1138 0.1405
Echinococcus multilocularis Zinc carboxypeptidase family protein 0.0116 0.1138 0.0714
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0631 1 1
Brugia malayi Zinc carboxypeptidase family protein 0.0116 0.1138 0.7238
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.1566 0.1942
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0116 0.1138 0.5
Schistosoma mansoni carboxypeptidase N (M14 family) 0.0116 0.1138 0.1138
Schistosoma mansoni subfamily M14A unassigned peptidase (M14 family) 0.0631 1 1
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0116 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0515 0.8002 1
Onchocerca volvulus 0.0631 1 1
Echinococcus granulosus cytosolic carboxypeptidase 1 0.0116 0.1138 0.0714
Brugia malayi Zinc carboxypeptidase family protein 0.0116 0.1138 0.7238
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0116 0.1138 0.5
Schistosoma mansoni metallocarboxypeptidase D peptidase unit 2 (M14 family) 0.0116 0.1138 0.1138
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14 0.0116 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Trypanosoma cruzi metallo-peptidase, Clan MC, Family M14, putative 0.0116 0.1138 0.5
Echinococcus multilocularis subfamily M14A unassigned peptidase 0.0631 1 1
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Brugia malayi Zinc carboxypeptidase family protein 0.0141 0.1566 1
Brugia malayi Zinc carboxypeptidase family protein 0.0116 0.1138 0.7238
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Plasmodium vivax hypothetical protein, conserved 0.0116 0.1138 0.5
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Trypanosoma cruzi Carboxypeptidase-like protein 0.0116 0.1138 0.5
Schistosoma mansoni hypothetical protein 0.0116 0.1138 0.1138
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0116 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Toxoplasma gondii flagellar/basal body protein 0.0116 0.1138 0.5
Onchocerca volvulus 0.0631 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0116 0.1138 0.7238
Loa Loa (eye worm) zinc carboxypeptidase 0.0141 0.1566 0.1942
Schistosoma mansoni peptidase 0.0116 0.1138 0.1138
Trichomonas vaginalis Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase 0.0116 0.1138 0.5
Brugia malayi Zinc carboxypeptidase family protein 0.0116 0.1138 0.7238
Schistosoma mansoni protease m14 carboxypeptidase 0.0116 0.1138 0.1138
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0116 0.1138 0.5
Echinococcus granulosus cytosolic carboxypeptidase protein 5 0.0116 0.1138 0.0714
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0116 0.1138 0.5
Trypanosoma brucei metallo-peptidase, Clan MC, Family M14, putative 0.0116 0.1138 0.5
Schistosoma mansoni family M14 non-peptidase homologue (M14 family) 0.0116 0.1138 0.1138
Onchocerca volvulus Carboxypeptidase D homolog 0.0141 0.1566 0.0483
Onchocerca volvulus 0.0631 1 1
Giardia lamblia Nuclear ATP/GTP-binding protein 0.0116 0.1138 0.5
Loa Loa (eye worm) zinc carboxypeptidase 0.0116 0.1138 0.1405
Brugia malayi Zinc carboxypeptidase family protein 0.0141 0.1566 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405
Loa Loa (eye worm) zinc carboxypeptidase 0.0116 0.1138 0.1405
Echinococcus multilocularis 0.0116 0.1138 0.0714
Schistosoma mansoni peptidase 0.0116 0.1138 0.1138
Toxoplasma gondii zinc carboxypeptidase superfamily protein 0.0116 0.1138 0.5
Leishmania major zinc carboxypeptidase, putative,metallo-peptidase, Clan MC, Family M14 0.0116 0.1138 0.5
Brugia malayi Carboxypeptidase A2 precursor 0.0116 0.1138 0.7238
Toxoplasma gondii zinc carboxypeptidase, putative 0.0116 0.1138 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.1138 0.1405

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.6 uM Inhibition of MMP2 after 30 mins ChEMBL. 17433673
IC50 (binding) = 15.6 uM Inhibition of MMP2 after 30 mins ChEMBL. 17433673
IC50 (binding) = 50 uM Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide ChEMBL. 17433673
IC50 (binding) = 50 uM Inhibition of pig kidney microsomal aminopeptidase assessed as liberation of p-nitroanilide ChEMBL. 17433673
Ratio IC50 (binding) = 3.21 Ratio of IC50 for microsomal aminopeptidase to IC50 for MMP2 ChEMBL. 17433673

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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