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Compound Detail

CHEMBL3309632

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CC(C)=CCc1ccc2[nH]c3c(CC(C)O)c(C)c(O)cc3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3309632
Phase Preclinical
Structure Type MOL
InChI Key ZPPWJZWTVHAZAN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.77
ALogP
2
HBA
3
HBD
56.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO2
MW 323.44
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.52

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
No relevant target
CHEMBL2362975
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
No relevant target IC50 = 12000.0 nM 4.92 Antioxidant activity assessed as DPPH radical scavenging capacity after 30 mins ... 24928405

Literature References

PubMed DOI Target Context # Activities
24928405 10.1016/j.bmcl.2014.05.050 No relevant target 3
24928405 10.1016/j.bmcl.2014.05.050 ADMET 1

Data from ChEMBL 36 via Core Engine