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Compound Detail

CHEMBL1170182

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CCCC1(N)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170182
Phase Preclinical
Structure Type MOL
InChI Key AXUITRIGTVUAOK-UHFFFAOYSA-N
4
Targets
16
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

193.3
MW (Da)
2.94
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
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 0.77

Activity Summary

EC50 12 meas. best 6.3
IC50 2 meas. best 6.47
Kd 2 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.47 5.815 340.0 2
Influenza A virus
CHEMBL613740
 EC50 6.3 5.47 500.0 2
Unchecked
CHEMBL612545
 Kd 6.2 6.2 630.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.68 5.1488 2100.0 8
Matrix protein 2
CHEMBL1932894
 Kd 5.06 5.06 8710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 340.0 nM 6.47 Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) expressing M2 pr... 28107633
Influenza A virus EC50 = 500.0 nM 6.3 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 24793875
Unchecked Kd = 630.0 nM 6.2 Binding affinity to synthetic wild-type C-terminally amidated Influenza A virus ... 28107633
NON-PROTEIN TARGET EC50 = 2100.0 nM 5.68 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875
NON-PROTEIN TARGET EC50 = 3000.0 nM 5.52 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875
NON-PROTEIN TARGET EC50 = 3700.0 nM 5.43 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875
NON-PROTEIN TARGET EC50 = 4700.0 nM 5.33 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875
NON-PROTEIN TARGET EC50 = 5400.0 nM 5.27 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875
Unchecked IC50 = 7000.0 nM 5.16 Blockade of Influenza A virus (A/England/195/2009(H1N1)) full length M2 proton c... 24793875
NON-PROTEIN TARGET EC50 = 7700.0 nM 5.11 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875
Matrix protein 2 Kd = 8710.0 nM 5.06 Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectr... 20570509
NON-PROTEIN TARGET EC50 = 18500.0 nM 4.73 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875
Influenza A virus EC50 = 23000.0 nM 4.64 Antiviral activity against Influenza A virus A/Victoria/3/75(H3N2) infected in M... 24793875
NON-PROTEIN TARGET EC50 = 76000.0 nM 4.12 Antiviral activity against Influenza A virus (A/California/07/2009(H1N1)) infect... 24793875

Literature References

PubMed DOI Target Context # Activities
24793875 10.1021/jm500598u NON-PROTEIN TARGET 11
28107633 10.1021/acs.jmedchem.6b01115 Unchecked 8
28107633 10.1021/acs.jmedchem.6b01115 Matrix protein 2 8
24793875 10.1021/jm500598u Influenza A virus 4
24793875 10.1021/jm500598u Matrix protein 2 2
24793875 10.1021/jm500598u Unchecked 2
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