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Compound Detail

CHEMBL2442221

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CC[N+](C)(CC)CC/N=C1\C[C@H]2CC[C@]1(C)C2(C)C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442221
Phase Preclinical
Structure Type MOL
InChI Key MADKCXQFQNZHQM-MFQSDHOLSA-M
Parent Compound CHEMBL3041274
Active Moiety CHEMBL3041274
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

265.5
MW (Da)
3.76
ALogP
1
HBA
0
HBD
12.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H33IN2
MW 392.37
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.94

Activity Summary

EC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.39 4.39 40400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 40400.0 nM 4.39 Antiviral activity against Influenza virus A/California/07/09 (H1N1)pdm09 infect... 23993669

Literature References

PubMed DOI Target Context # Activities
23993669 10.1016/j.bmc.2013.08.014 NON-PROTEIN TARGET 2
23993669 10.1016/j.bmc.2013.08.014 MT4 1
23993669 10.1016/j.bmc.2013.08.014 U-937 1
23993669 10.1016/j.bmc.2013.08.014 Unchecked 1
23993669 10.1016/j.bmc.2013.08.014 MDCK 1

Data from ChEMBL 36 via Core Engine