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Compound Detail

CHEMBL458187

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CC(C)=CCC/C(C)=C/Cc1c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458187
Phase Preclinical
Structure Type MOL
InChI Key GRRICQNASNJYBZ-VIZOYTHASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.52
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O6
MW 422.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 2.04

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 24000.0 nM 4.62 Inhibition of aromatase from human placental microsomes 11678652

Literature References

PubMed DOI Target Context # Activities
11678652 10.1021/np010288l Aromatase 1

Data from ChEMBL 36 via Core Engine