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Compound Detail

CHEMBL5084400

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CC/C(=C(\c1ccc(O)cc1)c1cccc(OCCN(C)C)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084400
Phase Preclinical
Structure Type MOL
InChI Key AIZQTNNBPLIBAB-QPLCGJKRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
5.70
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29NO2
MW 387.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.61 7.61 24.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 24.3 nM 7.61 Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by comp... 34592434

Literature References

PubMed DOI Target Context # Activities
34592434 10.1016/j.bmcl.2021.128383 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine