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Compound Detail

CHEMBL4277543

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CC(C)(N)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277543
Phase Preclinical
Structure Type MOL
InChI Key NDDFDYJBIHXQIC-UHFFFAOYSA-N
3
Targets
11
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

193.3
MW (Da)
2.94
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.68
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 C13H23N
MW 193.33
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.26

Activity Summary

IC50 4 meas. best 7.52
Kd 4 meas. best 6.89
EC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 8.0 7.8133 10.0 3
Influenza A virus
CHEMBL613740
 IC50 7.52 7.46 30.0 2
Matrix protein 2
CHEMBL1932894
 Kd 6.89 6.89 130.0 1
Matrix protein 2
CHEMBL2052
 Kd 6.89 5.89 130.0 2
Matrix protein 2
CHEMBL2052
 IC50 5.4 5.215 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 10.0 nM 8.0 Antiviral activity against Influenza A virus A/Udorn/72 H3N2 infected in MDCK ce... 29541360
Influenza A virus EC50 = 12.0 nM 7.92 Antiviral activity against Influenza A virus (A/Hong Kong/68(H3N2)) infected in ... 29541360
Influenza A virus EC50 = 30.0 nM 7.52 Antiviral activity against Influenza A virus A/WSN/33 H1N1 harboring N31S mutant... 29541360
Influenza A virus IC50 = 30.0 nM 7.52 Antiviral activity against amantadine-sensitive influenza A virus A/WSN/33-M2-N3... 28217261
Influenza A virus IC50 = 40.0 nM 7.4 Antiviral activity against amantadine-sensitive influenza A virus A/Udorn/72 (H3... 28217261
Matrix protein 2 Kd = 130.0 nM 6.89 Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by ... 29541360
Matrix protein 2 Kd = 130.0 nM 6.89 Binding affinity to C-terminal amidated influenza A virus A/Udorn/72 (H3N2) M2 t... 28217261
Matrix protein 2 IC50 = 4000.0 nM 5.4 Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed... 29541360
Matrix protein 2 IC50 = 9300.0 nM 5.03 Inhibition of Influenza A virus A/Udorn/72 wild-type M2 proton channel expressed... 29541360
Matrix protein 2 Kd = 13000.0 nM 4.89 Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel exp... 29541360

Literature References

PubMed DOI Target Context # Activities
29541360 10.1021/acsmedchemlett.7b00458 Matrix protein 2 19
28217261 10.1021/acsmedchemlett.6b00311 Matrix protein 2 6
29541360 10.1021/acsmedchemlett.7b00458 Influenza A virus 5
28217261 10.1021/acsmedchemlett.6b00311 Unchecked 2
28217261 10.1021/acsmedchemlett.6b00311 Influenza A virus 2
29541360 10.1021/acsmedchemlett.7b00458 MDCK 1

Data from ChEMBL 36 via Core Engine