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Compound Detail

CHEMBL501260

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CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501260
Phase Preclinical
Structure Type MOL
InChI Key CTXCWPVELDJQRF-GWCFXTLKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
2.48
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H16O3
MW 244.29
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 2.58

Activity Summary

IC50 1 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 5.06 5.06 8800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 8800.0 nM 5.06 Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... 15679319

Literature References

PubMed DOI Target Context # Activities
15679319 10.1021/np0401765 Cytochrome P450 3A4 1
15679319 10.1021/np0401765 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine