Detailed information for compound 1085181

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.512 | Formula: C22H31N5O5
  • H donors: 2 H acceptors: 4 LogP: 0.44 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H]1C[C@@H](CN([C@@H]1C(=O)N1CCN(CC1)c1ccccc1)C)OC(=O)N1CCC1
  • InChi: 1S/C22H31N5O5/c1-24-15-17(32-22(30)27-8-5-9-27)14-18(20(28)23-31)19(24)21(29)26-12-10-25(11-13-26)16-6-3-2-4-7-16/h2-4,6-7,17-19,31H,5,8-15H2,1H3,(H,23,28)/t17-,18-,19-/m0/s1
  • InChiKey: KSBCPHOBEZMZNM-FHWLQOOXSA-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 erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 10 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
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
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Epidermal growth factor receptor precursor, putative 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
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
Echinococcus granulosus disintegrin and metalloproteinase 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
Echinococcus granulosus melanoma receptor tyrosine protein kinase 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
Schistosoma mansoni tyrosine kinase 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
Loa Loa (eye worm) disintegrin family protein Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative 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
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 expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine 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 mansoni tyrosine kinase 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
Schistosoma mansoni dihydroceramide desaturase Get druggable targets OG5_131201 All targets in OG5_131201
Schistosoma japonicum hypothetical protein 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 mansoni tyrosine kinase 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 japonicum Tyrosine-protein kinase transforming protein erbB, putative 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
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
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K04712 fatty acid desaturase, putative Get druggable targets OG5_131201 All targets in OG5_131201
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 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni dihydroceramide desaturase 0.0102 0.1809 0.4068
Schistosoma mansoni tyrosine kinase 0.0058 0.0308 0.0692
Echinococcus multilocularis 0.0056 0.0247 0.0247
Brugia malayi Matrixin family protein 0.0095 0.1564 0.2563
Schistosoma mansoni tyrosine kinase 0.0058 0.0308 0.0692
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0095 0.1564 0.3516
Loa Loa (eye worm) matrixin family protein 0.021 0.5462 0.8896
Schistosoma mansoni tyrosine kinase 0.0096 0.1598 0.3593
Schistosoma mansoni tyrosine kinase 0.0097 0.1633 0.3671
Echinococcus granulosus disintegrin and metalloproteinase 0.0102 0.1809 0.1809
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0058 0.0308 0.0308
Brugia malayi Protein kinase domain containing protein 0.0058 0.0308 0.0504
Schistosoma mansoni glutamate receptor NMDA 0.0179 0.4413 0.9922
Schistosoma mansoni tyrosine kinase 0.0097 0.1633 0.3671
Echinococcus granulosus epidermal growth factor receptor 0.0097 0.1633 0.1633
Loa Loa (eye worm) TK/EGFR protein kinase 0.018 0.4448 0.7145
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.1742 0.3916
Echinococcus multilocularis nmda type glutamate receptor 0.0164 0.3914 0.3914
Loa Loa (eye worm) hypothetical protein 0.0115 0.2262 0.3372
Brugia malayi Matrixin family protein 0.0095 0.1564 0.2563
Schistosoma mansoni hypothetical protein 0.0134 0.2902 0.6524
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0068 0.0657 0.0657
Schistosoma mansoni tyrosine kinase 0.018 0.4448 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0115 0.2262 0.5
Brugia malayi Matrixin family protein 0.0095 0.1564 0.2563
Echinococcus multilocularis glutamate receptor NMDA 0.0157 0.3659 0.3659
Loa Loa (eye worm) hypothetical protein 0.0095 0.1564 0.2168
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0053 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0068 0.0657 0.0603
Echinococcus granulosus glutamate receptor NMDA 0.0157 0.3659 0.3659
Loa Loa (eye worm) matrix metalloproteinase 0.0095 0.1564 0.2168
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0068 0.0657 0.0657
Schistosoma mansoni tyrosine kinase 0.0096 0.1598 0.3593
Brugia malayi Matrixin family protein 0.0095 0.1564 0.2563
Loa Loa (eye worm) hypothetical protein 0.0095 0.1564 0.2168
Mycobacterium leprae PROBABLE HYDROLASE 0.0115 0.2262 0.5
Echinococcus granulosus epidermal growth factor receptor 0.018 0.4448 0.4448
Schistosoma mansoni tyrosine kinase 0.0096 0.1598 0.3593
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0058 0.0308 0.0308
Echinococcus multilocularis insulin receptor 0.0058 0.0308 0.0308
Brugia malayi Furin-like cysteine rich region family protein 0.018 0.4448 0.7289
Onchocerca volvulus 0.0134 0.2902 0.3431
Onchocerca volvulus Matrix metalloproteinase homolog 0.021 0.5462 1
Echinococcus multilocularis nmda type glutamate receptor 0.0209 0.5436 0.5436
Loa Loa (eye worm) matrixin family protein 0.0229 0.6102 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1564 0.2168
Onchocerca volvulus Matrilysin homolog 0.021 0.5462 1
Echinococcus granulosus insulin receptor 0.0058 0.0308 0.0308
Echinococcus multilocularis epidermal growth factor receptor 0.0097 0.1633 0.1633
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0344 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.018 0.4448 0.4448
Brugia malayi Hemopexin family protein 0.0134 0.2902 0.4755
Echinococcus granulosus nmda type glutamate receptor 0.0209 0.5436 0.5436
Mycobacterium ulcerans hydrolase 0.0115 0.2262 0.5
Brugia malayi Matrixin family protein 0.0229 0.6102 1
Loa Loa (eye worm) disintegrin family protein 0.0074 0.0871 0.0972
Brugia malayi Disintegrin family protein 0.0102 0.1809 0.2965
Echinococcus granulosus nmda type glutamate receptor 0.0164 0.3914 0.3914
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0097 0.1633 0.1633
Echinococcus multilocularis disintegrin and metalloproteinase 0.0102 0.1809 0.1809
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0115 0.2262 0.3706

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM Inhibition of ADAM-10 ChEMBL. 19635666
IC50 (binding) = 44.5 nM Inhibition of HER-2 ChEMBL. 19635666
IC50 (binding) = 432 nM Inhibition of MMP-2 ChEMBL. 19635666
IC50 (binding) > 5000 nM Inhibition of MMP-1 ChEMBL. 19635666
IC50 (binding) = 5000 nM Inhibition of MMP-3 ChEMBL. 19635666
IC50 (binding) = 5000 nM Inhibition of MMP-9 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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