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Compound Detail

CHEMBL1098426

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CC(C)/C=C/Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098426
Phase Preclinical
Structure Type MOL
InChI Key XHRMNTNDCDDFQR-ONEGZZNKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.26
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O5
MW 354.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.98

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 200.0 nM 6.7 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