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Compound Detail

CHEMBL427120

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C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)CCC1OC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427120
Phase Preclinical
Structure Type MOL
InChI Key KJEMESOAQUIOKO-ZCSZAFQUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
5.80
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30O4
MW 382.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.77

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene--hopene cyclase
CHEMBL3569
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene--hopene cyclase IC50 = 2500.0 nM 5.6 Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidoc... 15050630

Literature References

PubMed DOI Target Context # Activities
15050630 10.1016/j.bmcl.2004.01.085 Squalene--hopene cyclase 1

Data from ChEMBL 36 via Core Engine