Detailed information for compound 505772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.88 | Formula: C19H25ClN4O3
  • H donors: 3 H acceptors: 3 LogP: 1.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H]1CC2(CN[C@@H]1C(=O)N1CCN(CC1)c1cccc(c1)Cl)CC2
  • InChi: 1S/C19H25ClN4O3/c20-13-2-1-3-14(10-13)23-6-8-24(9-7-23)18(26)16-15(17(25)22-27)11-19(4-5-19)12-21-16/h1-3,10,15-16,21,27H,4-9,11-12H2,(H,22,25)/t15-,16-/m0/s1
  • InChiKey: WKQUYZQZMVHYFW-HOTGVXAUSA-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 ADAM metallopeptidase domain 10 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
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04712 fatty acid desaturase, putative Get druggable targets OG5_131201 All targets in OG5_131201
Echinococcus granulosus disintegrin and metalloproteinase Get druggable targets OG5_131201 All targets in OG5_131201
Loa Loa (eye worm) disintegrin family protein Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma mansoni dihydroceramide desaturase Get druggable targets OG5_131201 All targets in OG5_131201
Brugia malayi Disintegrin family protein Get druggable targets OG5_131201 All targets in OG5_131201
Echinococcus multilocularis disintegrin and metalloproteinase Get druggable targets OG5_131201 All targets in OG5_131201

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
Onchocerca volvulus Matrix metalloproteinase homolog 0.0047 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0051 0.0761 0.1529
Loa Loa (eye worm) hypothetical protein 0.0068 0.3833 0.77
Loa Loa (eye worm) disintegrin family protein 0.0074 0.4978 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0077 0.5397 0.5247
Echinococcus granulosus disintegrin and metalloproteinase 0.0102 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0077 0.5397 0.5247
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0068 0.3833 0.3632
Echinococcus multilocularis disintegrin and metalloproteinase 0.0102 1 1
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0068 0.3833 0.3632
Schistosoma mansoni dihydroceramide desaturase 0.0102 1 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0598 0.0291
Onchocerca volvulus Matrilysin homolog 0.0047 0 0.5
Brugia malayi Matrixin family protein 0.0051 0.0761 0.046

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Binding affinity to ADAM10 (unknown origin) ChEMBL. 18036818
IC50 (binding) = 14 nM Binding affinity to ADAM10 (unknown origin) ChEMBL. 18036818
IC50 (binding) = 32 nM Binding affinity to MMP2 (unknown origin) ChEMBL. 18036818
IC50 (binding) = 32 nM Binding affinity to MMP2 (unknown origin) ChEMBL. 18036818
IC50 (binding) = 42 nM Inhibition of HER2 sheddase (unknown origin) in BT474 cells by extracellular domain shedding assay ChEMBL. 18036818
IC50 (binding) = 42 nM Inhibition of HER2 sheddase (unknown origin) in BT474 cells by extracellular domain shedding assay ChEMBL. 18036818

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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