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Compound Detail

CHEMBL506460

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NCC12CC3CC(CC1C3)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506460
Phase Preclinical
Structure Type MOL
InChI Key WSOOPHBNNKGWGN-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

151.2
MW (Da)
1.77
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
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 0.94

Activity Summary

EC50 2 meas. best 4.44
IC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix protein 2
CHEMBL1932894
 IC50 5.15 5.15 7100.0 1
Influenza A virus
CHEMBL613740
 EC50 4.44 4.44 36000.0 1
Influenza A virus H3N2
CHEMBL2366902
 EC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix protein 2 IC50 = 7100.0 nM 5.15 Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expresse... 21466220
Influenza A virus EC50 = 36000.0 nM 4.44 Antiviral activity against influenza virus A/Puerto Rico/8/34 H1N1 in MDCK cells... 18954995
Influenza A virus H3N2 EC50 = 52000.0 nM 4.28 Antiviral activity against influenza virus A/Hong Kong/7/87 H3N2 in MDCK cells a... 18954995

Literature References

PubMed DOI Target Context # Activities
21466220 10.1021/jm101334y Matrix protein 2 6
18954995 10.1016/j.bmc.2008.10.028 Glutamate NMDA receptor 2
18954995 10.1016/j.bmc.2008.10.028 Respiratory syncytial virus 1
21466220 10.1021/jm101334y MDCK 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 Coxsackievirus B4 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 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
18954995 10.1016/j.bmc.2008.10.028 Human alphaherpesvirus 1 1
18954995 10.1016/j.bmc.2008.10.028 MDCK 1
18954995 10.1016/j.bmc.2008.10.028 Influenza B virus 1
18954995 10.1016/j.bmc.2008.10.028 Influenza A virus H3N2 1
18954995 10.1016/j.bmc.2008.10.028 Influenza A virus 1

Data from ChEMBL 36 via Core Engine