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Compound Detail

CHEMBL228985

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COc1ccc2c(c1)OC(c1ccc(OCC=C(C)C)cc1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228985
Phase Preclinical
Structure Type MOL
InChI Key CMNSZWICRBZBBN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.75
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.74
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 C21H22O4
MW 338.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.06

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.54 4.54 28650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 28650.0 nM 4.54 Inhibition of human aromatase 17511439

Literature References

PubMed DOI Target Context # Activities
17511439 10.1021/jm070109i Aromatase 1

Data from ChEMBL 36 via Core Engine