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Compound Detail

CHEMBL486869

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COc1cc(/C=C2\CCC/C(=C\c3ccc(O)cc3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486869
Phase Preclinical
Structure Type MOL
InChI Key FNQJEQSLNFXHRB-JYFOCSDGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.64
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24O5
MW 380.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.6 4.6 24900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 24900.0 nM 4.6 Inhibition of TrxR preincuabatd for 2 mins 18678491

Literature References

PubMed DOI Target Context # Activities
18678491 10.1016/j.bmc.2008.07.054 Unchecked 1

Data from ChEMBL 36 via Core Engine