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Compound Detail

CHEMBL501119

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CC1=C[C@@H](O)[C@@]23O[C@]2(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501119
Phase Preclinical
Structure Type MOL
InChI Key QKIQAUSGMKJYFS-CWFCOSEVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
1.49
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.41
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 C15H18O4
MW 262.30
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 3.47

Activity Summary

IC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 3A4
CHEMBL340
 IC50 4.01 4.01 98200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 3A4 IC50 = 98200.0 nM 4.01 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