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Compound Detail

CHEMBL4079644

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O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079644
Phase Preclinical
Structure Type MOL
InChI Key BNWUIVWAAONPFE-SMUZHKEXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.20
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30O4
MW 430.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.43

Activity Summary

Ki 1 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 9.43 9.43 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 0.37 nM 9.43 Displacement of [3H]estradiol from full-length human ERalpha receptor by scintil... 28657320

Literature References

PubMed DOI Target Context # Activities
28657320 10.1021/acs.jmedchem.7b00585 Estrogen receptor 3
28657320 10.1021/acs.jmedchem.7b00585 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine