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Compound Detail

CHEMBL4101656

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

Basic Information

ChEMBL ID CHEMBL4101656
Phase Preclinical
Structure Type MOL
InChI Key HYQAPXLAKCEYCF-WIGIVBSYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
7.81
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36O2
MW 440.63
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.54

Activity Summary

Ki 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 8.77 8.77 1.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 1.7 nM 8.77 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 2
28657320 10.1021/acs.jmedchem.7b00585 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine