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Compound Detail

CHEMBL221857

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O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221857
Phase Preclinical
Structure Type MOL
InChI Key GGYBWFRTPPVUAZ-HOTGVXAUSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
0.60
ALogP
5
HBA
3
HBD
84.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N4O3
MW 358.44
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

IC50 12 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.28 7.28 52.0 2
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 7.28 7.0125 52.0 4
72 kDa type IV collagenase
CHEMBL333
 IC50 6.71 6.7033 195.0 3
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.19 6.19 650.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 52.0 nM 7.28 Inhibition of Her2 sheddase activity in BT474 cell line 17256836
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 52.0 nM 7.28 Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa... 18036818
Receptor tyrosine-protein kinase erbB-2 IC50 = 52.0 nM 7.28 Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a... 19457660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 118.0 nM 6.93 Binding affinity to ADAM10 18036818
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 120.0 nM 6.92 Inhibition of ADAM10 17256836
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 120.0 nM 6.92 Inhibition of human recombinant ADAM10 19457660
72 kDa type IV collagenase IC50 = 195.0 nM 6.71 Binding affinity to MMP2 18036818
72 kDa type IV collagenase IC50 = 200.0 nM 6.7 Inhibition of MMP2 17256836
72 kDa type IV collagenase IC50 = 200.0 nM 6.7 Inhibition of human MMP2 19457660
Matrix metalloproteinase-9 IC50 = 650.0 nM 6.19 Inhibition of MMP9 17256836
Matrix metalloproteinase-9 IC50 = 650.0 nM 6.19 Binding affinity to MMP9 18036818
Matrix metalloproteinase-9 IC50 = 650.0 nM 6.19 Inhibition of human MMP9 19457660

Literature References

PubMed DOI Target Context # Activities
18036818 10.1016/j.bmcl.2007.10.108 Disintegrin and metalloproteinase domain-containing protein 10 2
18036818 10.1016/j.bmcl.2007.10.108 72 kDa type IV collagenase 1
19457660 10.1016/j.bmcl.2009.04.143 Stromelysin-1 1
19457660 10.1016/j.bmcl.2009.04.143 Matrix metalloproteinase-9 1
19457660 10.1016/j.bmcl.2009.04.143 72 kDa type IV collagenase 1
19457660 10.1016/j.bmcl.2009.04.143 Interstitial collagenase 1
19457660 10.1016/j.bmcl.2009.04.143 Disintegrin and metalloproteinase domain-containing protein 10 1
19457660 10.1016/j.bmcl.2009.04.143 Receptor tyrosine-protein kinase erbB-2 1
18036818 10.1016/j.bmcl.2007.10.108 Matrix metalloproteinase-9 1
18036818 10.1016/j.bmcl.2007.10.108 Stromelysin-1 1
17256836 10.1021/jm061344o Receptor tyrosine-protein kinase erbB-2 1
18036818 10.1016/j.bmcl.2007.10.108 Interstitial collagenase 1
17256836 10.1021/jm061344o Matrix metalloproteinase-9 1
17256836 10.1021/jm061344o Stromelysin-1 1
17256836 10.1021/jm061344o 72 kDa type IV collagenase 1
17256836 10.1021/jm061344o Interstitial collagenase 1
17256836 10.1021/jm061344o Disintegrin and metalloproteinase domain-containing protein 10 1

Data from ChEMBL 36 via Core Engine