Detailed information for compound 58115

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.381 | Formula: C20H18N4O5
  • H donors: 2 H acceptors: 5 LogP: 1.78 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=CN(C(CN1C(=O)CNC1=O)COc1ccc(cc1)c1ccc(cc1)C#N)O
  • InChi: 1S/C20H18N4O5/c21-9-14-1-3-15(4-2-14)16-5-7-18(8-6-16)29-12-17(24(28)13-25)11-23-19(26)10-22-20(23)27/h1-8,13,17,28H,10-12H2,(H,22,27)
  • InChiKey: JXKUSYFOHKHALF-UHFFFAOYSA-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 3 (stromelysin 1, progelatinase) Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0067 0.1004 1
Brugia malayi Matrixin family protein 0.0115 0.3775 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0105 0.3221 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0221 1 0.5
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0221 1 1
Brugia malayi Hemopexin family protein 0.0067 0.1004 0.1666
Loa Loa (eye worm) matrixin family protein 0.0115 0.3775 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0221 1 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 0.7151 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0221 1 0.5
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0221 1 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0221 1 1
Loa Loa (eye worm) matrixin family protein 0.0105 0.3221 0.8334
Trichomonas vaginalis hypothetical protein 0.0221 1 0.5
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0221 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0172 0.7151 0.5
Onchocerca volvulus Matrilysin homolog 0.0105 0.3221 1

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 59.8 uM hr l-1 Area under curve of the compound determined after intravenous administration at a dose of 3 mg/kg in cynomolgus monkey ChEMBL. 11412979
AUC (ADMET) = 68 uM hr l-1 Area under curve of the compound determined after peroral administration at a dose of 3 mg/kg in cynomolgus monkey ChEMBL. 11412979
F (ADMET) = 100 % Oral bioavailability in cynomolgus monkey ChEMBL. 11412979
IC50 (binding) = 8.2 uM In vitro inhibition of Matrix metalloproteinase-2 ChEMBL. 11412979
IC50 (binding) = 8.2 uM In vitro inhibition of Matrix metalloproteinase-2 ChEMBL. 11412979
IC50 (binding) = 14 uM In vitro inhibition of Matrix metalloproteinase-3 ChEMBL. 11412979
IC50 (binding) = 14 uM In vitro inhibition of Matrix metalloproteinase-3 ChEMBL. 11412979
IC50 (binding) = 2400 uM In vitro inhibition of Matrix metalloproteinase-1. ChEMBL. 11412979
IC50 (binding) = 2400 uM In vitro inhibition of Matrix metalloproteinase-1. ChEMBL. 11412979
T1/2 (ADMET) = 7.3 hr Half life of the compound determined in rat by intravenous administration ChEMBL. 11412979

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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