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Compound Detail

CHEMBL1098382

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COc1ccc(C2=C(c3ccc(OC)c(OC)c3)C(=O)OC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098382
Phase Preclinical
Structure Type MOL
InChI Key FGMQIGBHXSBGMS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.19
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O6
MW 356.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 1.0 nM 9.0 Inhibition of human placental microsome CYP19 20413308

Literature References

PubMed DOI Target Context # Activities
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1

Data from ChEMBL 36 via Core Engine