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Compound Detail

CHEMBL1170181

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CCC1(N)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170181
Phase Preclinical
Structure Type MOL
InChI Key KKYGOXFNQZFIQT-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

179.3
MW (Da)
2.55
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.66
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 C12H21N
MW 179.31
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.84

Activity Summary

EC50 5 meas. best 6.1
Kd 2 meas. best 6.21
IC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.47 6.47 340.0 1
Unchecked
CHEMBL612545
 Kd 6.21 6.21 620.0 1
Influenza A virus
CHEMBL613740
 EC50 6.1 5.5475 800.0 4
Matrix protein 2
CHEMBL1932894
 Kd 5.17 5.17 6700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.6 4.6 25000.0 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
Unchecked Kd = 620.0 nM 6.21 Binding affinity to synthetic wild-type C-terminally amidated Influenza A virus ... 28107633
Influenza A virus EC50 = 800.0 nM 6.1 Antiviral activity against Influenza A virus A2/Taiwan/1/64(H2N2) infected in MD... 24793875
Influenza A virus EC50 = 1800.0 nM 5.75 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 24793875
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 = 6700.0 nM 5.17 Binding affinity to Influenza A Weybridge(H7N7) virus Matrix protein 2 by spectr... 20570509
Influenza A virus EC50 = 23000.0 nM 4.64 Antiviral activity against Influenza A virus A/WS/33(H1N1) infected in MDCK cell... 24793875
NON-PROTEIN TARGET EC50 = 25000.0 nM 4.6 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 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 NON-PROTEIN TARGET 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