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Compound Detail

CHEMBL1172027

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CC1(N)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172027
Phase Preclinical
Structure Type MOL
InChI Key ISCRIAGJXHTUGT-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

165.3
MW (Da)
2.16
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.58
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 C11H19N
MW 165.28
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.63

Activity Summary

EC50 5 meas. best 6.4
Kd 2 meas. best 6.05
IC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1
Influenza A virus
CHEMBL613740
 EC50 6.4 5.78 400.0 4
Unchecked
CHEMBL612545
 Kd 6.05 6.05 890.0 1
Matrix protein 2
CHEMBL1932894
 Kd 5.44 5.44 3600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.27 4.27 54000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 330.0 nM 6.48 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) expressing M2 pr... 28107633
Influenza A virus EC50 = 400.0 nM 6.4 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 24793875
Influenza A virus EC50 = 500.0 nM 6.3 Antiviral activity against Influenza A virus A2/Taiwan/1/64(H2N2) infected in MD... 24793875
Unchecked Kd = 890.0 nM 6.05 Binding affinity to synthetic wild-type C-terminally amidated Influenza A virus ... 28107633
Influenza A virus EC50 = 2000.0 nM 5.7 Antiviral activity against Influenza A virus A/Victoria/3/75(H3N2) infected in M... 24793875
Matrix protein 2 Kd = 3600.0 nM 5.44 Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectr... 20570509
Influenza A virus EC50 = 19000.0 nM 4.72 Antiviral activity against Influenza A virus A/WS/33(H1N1) infected in MDCK cell... 24793875
NON-PROTEIN TARGET EC50 = 54000.0 nM 4.27 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875

Literature References

PubMed DOI Target Context # Activities
28107633 10.1021/acs.jmedchem.6b01115 Unchecked 6
24793875 10.1021/jm500598u NON-PROTEIN TARGET 4
24793875 10.1021/jm500598u Influenza A virus 4
28107633 10.1021/acs.jmedchem.6b01115 Matrix protein 2 4
20570509 10.1016/j.bmcl.2010.05.049 Matrix protein 2 1
24793875 10.1021/jm500598u MDCK 1
24793875 10.1021/jm500598u Influenza B virus 1
28107633 10.1021/acs.jmedchem.6b01115 MDCK 1

Data from ChEMBL 36 via Core Engine