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Compound Detail

CHEMBL390220

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COc1c(C(C)C)cc2c(c1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390220
Phase Preclinical
Structure Type MOL
InChI Key HCQUMJYLWCSLLR-QYWGDWMGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.5
MW (Da)
5.05
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.80
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H32O3
MW 332.48
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.56

Activity Summary

EC50 1 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV
CHEMBL4303836
 EC50 5.94 5.94 1150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV EC50 = 1150.0 nM 5.94 Antiviral activity against SARS coronavirus in Vero E6 cells assessed as inhibit... 17663539

Literature References

PubMed DOI Target Context # Activities
17663539 10.1021/jm070295s SARS-CoV 5
17663539 10.1021/jm070295s Vero 1
17663539 10.1021/jm070295s Unchecked 1

Data from ChEMBL 36 via Core Engine