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Compound Detail

CHEMBL1161992

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NCC(N)C12CC3CC(CC(C3)C1)C2.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1161992
Phase Preclinical
Structure Type MOL
InChI Key FAWQGKVLUICRNP-BTJKTKAUSA-N
Parent Compound CHEMBL1199861
Active Moiety CHEMBL1199861
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

194.3
MW (Da)
1.49
ALogP
2
HBA
2
HBD
52.0
PSA (Ų)
0.70
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 C16H26N2O4
MW 310.39
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.16

Activity Summary

EC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 18300.0 nM 4.74 Antiviral activity against influenza A virus (H3N2)-induced cytopathogenicity in... 17113287

Literature References

PubMed DOI Target Context # Activities
17113287 10.1016/j.bmcl.2006.10.092 Influenza A virus 2
17113287 10.1016/j.bmcl.2006.10.092 MDCK 1
17113287 10.1016/j.bmcl.2006.10.092 Influenza B virus 1

Data from ChEMBL 36 via Core Engine