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Compound Detail

CHEMBL229094

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COc1ccc(C(=O)CC(O)c2ccc(OC)c(CC=C(C)C)c2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229094
Phase Preclinical
Structure Type MOL
InChI Key OKIVVIFJBRWBCX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.22
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O5
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.98

Activity Summary

IC50 1 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.26 4.26 54670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 54670.0 nM 4.26 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