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Compound Detail

CHEMBL3329707

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CCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21

Basic Information

ChEMBL ID CHEMBL3329707
Phase Preclinical
Structure Type MOL
InChI Key DMJQMYMZDKDHLT-YLFCFFPRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

260.4
MW (Da)
2.90
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.67
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 C17H28N2
MW 260.42
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 1.06

Activity Summary

EC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
EC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 7700.0 nM 5.11 Antiviral activity against Influenza A virus (A/Puerto Rico/8/34(H1N1)) infected... 25147619

Literature References

PubMed DOI Target Context # Activities
25147619 10.1021/ml500236n Influenza A virus 1
25147619 10.1021/ml500236n MDCK 1
26985308 10.1021/acsmedchemlett.5b00339 Human immunodeficiency virus 1 1
26985308 10.1021/acsmedchemlett.5b00339 MT4 1

Data from ChEMBL 36 via Core Engine