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Compound Detail

CHEMBL2207979

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CCC1CCC2(CC1)SCC(=O)N2NC(=O)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207979
Phase Preclinical
Structure Type MOL
InChI Key IJLLVOLOYOBXMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.6
MW (Da)
4.11
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N2O2S
MW 376.57
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness -0.30

Activity Summary

EC50 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 21000.0 nM 4.68 Antiviral activity against Influenza A virus (A/X-31(H3N2)) infected in MDCK cel... 23117173

Literature References

PubMed DOI Target Context # Activities
23117173 10.1016/j.bmc.2012.09.064 Influenza A virus 4
23117173 10.1016/j.bmc.2012.09.064 MDCK 2
23117173 10.1016/j.bmc.2012.09.064 Influenza B virus 2

Data from ChEMBL 36 via Core Engine