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Compound Detail

CHEMBL252246

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O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252246
Phase Preclinical
Structure Type MOL
InChI Key XKPUKZQRNSFQLM-YVZMLIKISA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
1.27
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.57
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 C19H25N3O3
MW 343.43
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.18

Activity Summary

IC50 9 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 10
CHEMBL5028
 IC50 7.04 6.7575 92.0 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.45 6.45 358.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 6.02 6.0067 960.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 92.0 nM 7.04 Inhibition of HER2 sheddase in BT474 cells by extracellular domain shedding assa... 18036818
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 97.0 nM 7.01 Binding affinity to ADAM10 18036818
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 323.0 nM 6.49 Inhibition of human recombinant ADAM10 19457660
Disintegrin and metalloproteinase domain-containing protein 10 IC50 = 323.0 nM 6.49 Inhibition of ADAM-10 19635666
Receptor tyrosine-protein kinase erbB-2 IC50 = 359.0 nM 6.45 Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells a... 19457660
Receptor tyrosine-protein kinase erbB-2 IC50 = 358.0 nM 6.45 Inhibition of HER-2 19635666
72 kDa type IV collagenase IC50 = 960.0 nM 6.02 Binding affinity to MMP2 18036818
72 kDa type IV collagenase IC50 = 998.0 nM 6.0 Inhibition of human MMP2 19457660
72 kDa type IV collagenase IC50 = 998.0 nM 6.0 Inhibition of MMP-2 19635666

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 Interstitial collagenase 1
18036818 10.1016/j.bmcl.2007.10.108 72 kDa type IV collagenase 1
18036818 10.1016/j.bmcl.2007.10.108 Stromelysin-1 1
18036818 10.1016/j.bmcl.2007.10.108 Matrix metalloproteinase-9 1
19457660 10.1016/j.bmcl.2009.04.143 Receptor tyrosine-protein kinase erbB-2 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 Interstitial collagenase 1
19457660 10.1016/j.bmcl.2009.04.143 72 kDa type IV collagenase 1
19457660 10.1016/j.bmcl.2009.04.143 Matrix metalloproteinase-9 1
19457660 10.1016/j.bmcl.2009.04.143 Stromelysin-1 1
19635666 10.1016/j.bmcl.2009.07.052 Receptor tyrosine-protein kinase erbB-2 1
19635666 10.1016/j.bmcl.2009.07.052 Disintegrin and metalloproteinase domain-containing protein 10 1
19635666 10.1016/j.bmcl.2009.07.052 72 kDa type IV collagenase 1

Data from ChEMBL 36 via Core Engine