Detailed information for compound 1741888

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 870.905 | Formula: C46H46N8O10
  • H donors: 4 H acceptors: 8 LogP: 2.93 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1NC(=O)C(C(=O)N1)(N1CCCN(CC1)C(=O)CCC(=O)N1CCCN(CC1)C1(C(=O)NC(=O)NC1=O)c1ccc(cc1)Oc1ccccc1)c1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C46H46N8O10/c55-37(51-23-7-25-53(29-27-51)45(39(57)47-43(61)48-40(45)58)31-13-17-35(18-14-31)63-33-9-3-1-4-10-33)21-22-38(56)52-24-8-26-54(30-28-52)46(41(59)49-44(62)50-42(46)60)32-15-19-36(20-16-32)64-34-11-5-2-6-12-34/h1-6,9-20H,7-8,21-30H2,(H2,47,48,57,58,61)(H2,49,50,59,60,62)
  • InChiKey: PHKLGXHLOXCURO-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 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) 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 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
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
Onchocerca volvulus Matrix metalloproteinase homolog 0.021 0.0203 1
Onchocerca volvulus Matrilysin homolog 0.021 0.0203 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0344 0.0563 0.5
Schistosoma mansoni hypothetical protein 0.0134 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0229 0.0254 1
Toxoplasma gondii pantoate-beta-alanine ligase 0.3867 1 0.5
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.3867 1 0.5
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.3867 1 0.5
Brugia malayi Matrixin family protein 0.0229 0.0254 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0344 0.0563 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibition of human recombinant MMP-13 after 45 mins by fluorogenic assay ChEMBL. 23246356
IC50 (binding) = 44 nM Inhibition of human recombinant MMP-8 after 45 mins by fluorogenic assay ChEMBL. 23246356
IC50 (binding) = 57 nM Inhibition of human recombinant MMP-2 after 45 mins by fluorogenic assay ChEMBL. 23246356
IC50 (binding) = 85 nM Inhibition of human recombinant MMP-9 after 45 mins by fluorogenic assay ChEMBL. 23246356
Inhibition (binding) Inhibition of human recombinant MMP-1 at 10 uM after 45 mins by fluorogenic assay ChEMBL. 23246356
Inhibition (binding) Inhibition of MMP-9-mediated hepatocyte growth factor-induced human Caco2 cell invasion at 100 nM after 72 hrs by matrigel cell invasion assay ChEMBL. 23246356

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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