Detailed information for compound 1065980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.535 | Formula: C24H32N4O4
  • H donors: 3 H acceptors: 4 LogP: 0.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H]1CC(CN[C@@H]1C(=O)N1CCC(=CC1)c1ccccc1)CC(=O)N1CCCC1
  • InChi: 1S/C24H32N4O4/c29-21(27-10-4-5-11-27)15-17-14-20(23(30)26-32)22(25-16-17)24(31)28-12-8-19(9-13-28)18-6-2-1-3-7-18/h1-3,6-8,17,20,22,25,32H,4-5,9-16H2,(H,26,30)/t17?,20-,22-/m0/s1
  • InChiKey: RTBFVYBTGAGBSP-FYQYPFLCSA-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
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 10 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni dihydroceramide desaturase Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) disintegrin family protein Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis disintegrin and metalloproteinase 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
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Disintegrin family protein Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597

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) TK/INSR protein kinase 0.0058 0.0814 0.0814
Onchocerca volvulus Matrilysin homolog 0.0047 0 0.5
Echinococcus granulosus epidermal growth factor receptor 0.018 1 1
Brugia malayi Protein kinase domain containing protein 0.0058 0.0814 0.0692
Loa Loa (eye worm) hypothetical protein 0.0068 0.1589 0.1589
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0068 0.1589 0.1478
Schistosoma mansoni tyrosine kinase 0.018 1 1
Echinococcus multilocularis 0.0056 0.0678 0.0555
Schistosoma mansoni tyrosine kinase 0.0058 0.0814 0.0692
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.3753 0.3671
Loa Loa (eye worm) disintegrin family protein 0.0074 0.2064 0.2064
Onchocerca volvulus Matrix metalloproteinase homolog 0.0047 0 0.5
Schistosoma mansoni dihydroceramide desaturase 0.0102 0.4146 0.4068
Schistosoma mansoni tyrosine kinase 0.0096 0.3677 0.3593
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0814 0.0692
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.3753 0.3671
Schistosoma mansoni tyrosine kinase 0.0096 0.3677 0.3593
Schistosoma mansoni tyrosine kinase 0.0097 0.3753 0.3671
Echinococcus multilocularis epidermal growth factor receptor 0.018 1 1
Echinococcus multilocularis disintegrin and metalloproteinase 0.0102 0.4146 0.4068
Echinococcus granulosus disintegrin and metalloproteinase 0.0102 0.4146 0.4068
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 1 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0248 0.0119
Brugia malayi Matrixin family protein 0.0051 0.0316 0.0187
Schistosoma mansoni tyrosine kinase 0.0097 0.3753 0.3671
Echinococcus granulosus insulin receptor 0.0058 0.0814 0.0692
Schistosoma mansoni tyrosine kinase 0.0096 0.3677 0.3593
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0077 0.2238 0.2135
Loa Loa (eye worm) matrixin family protein 0.0051 0.0316 0.0316
Brugia malayi Disintegrin family protein 0.0102 0.4146 0.4068
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0814 0.0692
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0077 0.2238 0.2135
Echinococcus multilocularis insulin receptor 0.0058 0.0814 0.0692
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.3753 0.3671
Schistosoma mansoni tyrosine kinase 0.0058 0.0814 0.0692
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0068 0.1589 0.1478

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.3 nM Inhibition of HER-2 ChEMBL. 19635666
IC50 (binding) < 5 nM Inhibition of MMP-2 ChEMBL. 19635666
IC50 (binding) = 17 nM Inhibition of ADAM-10 ChEMBL. 19635666

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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