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Compound Detail

CHEMBL4751119

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C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@]3(C#N)CC[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751119
Phase Preclinical
Structure Type MOL
InChI Key WKLNGCCVBFFPGF-SXYSDOLCSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.29
ALogP
3
HBA
2
HBD
64.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO2
MW 321.42
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.21

Activity Summary

EC50 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 7.85 7.57 14.0 2
Estrogen receptor
CHEMBL206
 EC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 14.0 nM 7.85 Agonist activity at full length human ERbeta receptor assessed as transcriptiona... 32912438
Estrogen receptor EC50 = 22.0 nM 7.66 Agonist activity at full length human ERalpha receptor assessed as transcription... 32912438
Estrogen receptor beta EC50 = 51.0 nM 7.29 Displacement of fluormone from GST-tagged ERbeta receptor LBD (unknown origin) m... 32912438

Literature References

PubMed DOI Target Context # Activities
32912438 10.1016/j.bmc.2020.115670 Estrogen receptor beta 3
32912438 10.1016/j.bmc.2020.115670 Estrogen receptor 2
32912438 10.1016/j.bmc.2020.115670 Unchecked 1

Data from ChEMBL 36 via Core Engine