Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4079530

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079530
Phase Preclinical
Structure Type MOL
InChI Key HDWCGUYHWKQRPJ-OHZXJXDZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
5.15
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.72
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO2
MW 385.51
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.26

Activity Summary

Ki 1 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 9.57 9.57 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 0.27 nM 9.57 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