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Compound Detail

CHEMBL450375

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CC12CC3CC1(C)CC3(N)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450375
Phase Preclinical
Structure Type MOL
InChI Key WIXUOPRFBHHKGW-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

151.2
MW (Da)
1.91
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17N
MW 151.25
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 1.21

Activity Summary

IC50 6 meas. best 4.77
Kd 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.33 5.33 4700.0 1
Matrix protein 2
CHEMBL1932894
 IC50 4.77 4.77 17000.0 1
Unchecked
CHEMBL612545
 IC50 4.77 4.77 17000.0 1
Glutamate NMDA receptor
CHEMBL1907608
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 4700.0 nM 5.33 Binding affinity to Influenza A virus (A/Udorn/72) transmembrane domain of matri... 21466220
Matrix protein 2 IC50 = 17000.0 nM 4.77 Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expresse... 21466220
Unchecked IC50 = 17000.0 nM 4.77 Inhibition of Influenza A virus Udorn/72 wild type M2 ion channel expressed in X... 24237039
Glutamate NMDA receptor IC50 = 23000.0 nM 4.64 Antagonist activity at NMDA receptor in cerebellar granule neurons assessed as i... 18954995

Literature References

PubMed DOI Target Context # Activities
21466220 10.1021/jm101334y Matrix protein 2 6
24237039 10.1021/jm401340p Matrix protein 2 4
24237039 10.1021/jm401340p Unchecked 2
18954995 10.1016/j.bmc.2008.10.028 Glutamate NMDA receptor 2
18954995 10.1016/j.bmc.2008.10.028 Coxsackievirus B4 1
24237039 10.1021/jm401340p Human alphaherpesvirus 1 1
24237039 10.1021/jm401340p Mammalian orthoreovirus 1 1
21466220 10.1021/jm101334y MDCK 1
21466220 10.1021/jm101334y Unchecked 1
21466220 10.1021/jm101334y Influenza A virus 1
18954995 10.1016/j.bmc.2008.10.028 Unchecked 1
18954995 10.1016/j.bmc.2008.10.028 Mammalian orthoreovirus 1 1
18954995 10.1016/j.bmc.2008.10.028 Punta Toro virus 1
18954995 10.1016/j.bmc.2008.10.028 Sindbis virus 1
18954995 10.1016/j.bmc.2008.10.028 Vesicular stomatitis virus 1
18954995 10.1016/j.bmc.2008.10.028 Respiratory syncytial virus 1
18954995 10.1016/j.bmc.2008.10.028 Human respirovirus 3 1
18954995 10.1016/j.bmc.2008.10.028 Feline coronavirus 1
18954995 10.1016/j.bmc.2008.10.028 Vaccinia virus 1
18954995 10.1016/j.bmc.2008.10.028 Human alphaherpesvirus 2 1

Data from ChEMBL 36 via Core Engine