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Compound Detail

CHEMBL15128

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CC(=O)C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@@H]3[C@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15128
Phase Preclinical
Structure Type MOL
InChI Key ULHDYTUPKZUPFL-MDMHHNQBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
4.48
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28O2
MW 300.44
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 2.02

Activity Summary

Kd 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2094114
 Kd 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Kd = 220.0 nM 6.66 Equilibrium dissociation constant for rat uterine estrogen receptor binding [3H]... 6471068

Literature References

PubMed DOI Target Context # Activities
6471068 10.1021/jm00375a008 Progesterone receptor 1
6471068 10.1021/jm00375a008 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine