Detailed information for compound 1821451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.463 | Formula: C26H20N4O
  • H donors: 2 H acceptors: 3 LogP: 4.55 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(N)c2c(n1)ccc(c2)NC(=O)c1ccc(cc1)c1cncc2c1cccc2
  • InChi: 1S/C26H20N4O/c1-16-12-24(27)22-13-20(10-11-25(22)29-16)30-26(31)18-8-6-17(7-9-18)23-15-28-14-19-4-2-3-5-21(19)23/h2-15H,1H3,(H2,27,29)(H,30,31)
  • InChiKey: PGHNOSVSTPOXIT-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Bacillus anthracis Anthrax lethal factor 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
Loa Loa (eye worm) matrixin family protein 0.0051 0.007 0.0014
Giardia lamblia Kinase, CMGC MAPK 0.0616 0.1944 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0616 0.1944 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.0616 0.1944 0.1817
Brugia malayi Matrixin family protein 0.0051 0.007 0.007
Trichomonas vaginalis CMGC family protein kinase 0.0616 0.1944 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0616 0.1944 0.1899
Trypanosoma brucei protein kinase, putative 0.0616 0.1944 0.5
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0067 0.0067
Onchocerca volvulus Matrilysin homolog 0.0047 0.0056 1
Loa Loa (eye worm) hypothetical protein 0.3045 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0616 0.1944 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0047 0.0056 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.3045 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0616 0.1944 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0616 0.1944 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0616 0.1944 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0616 0.1944 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0616 0.1944 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0616 0.1944 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0616 0.1944 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.3045 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0616 0.1944 0.5
Brugia malayi MAP kinase sur-1 0.0616 0.1944 0.1944
Echinococcus multilocularis mitogen activated protein kinase 0.0616 0.1944 0.1817
Schistosoma mansoni serine/threonine protein kinase 0.0616 0.1944 0.1944
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.3045 1 1
Echinococcus granulosus mitogen activated protein kinase 0.0616 0.1944 0.1817
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0616 0.1944 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0616 0.1944 0.1817

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.4 uM Inhibition of human MMP-9 after 60 mins by FRET assay ChEMBL. 24290062
IC50 (binding) = 13 uM Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis ChEMBL. 24290062
IC50 (binding) = 65 uM Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay ChEMBL. 24290062
IC50 (binding) > 100 uM Inhibition of human MMP-1 after 60 mins by FRET assay ChEMBL. 24290062

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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