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Compound Detail

CHEMBL6020964

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Cc1cccc(C(C)C)c1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6020964
Phase Preclinical
Structure Type MOL
InChI Key MRLBPAZTCJWYDB-NTEUORMPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
7.60
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24O4S
MW 444.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness 0.02

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.85 7.895 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.4 nM 8.85 ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 ... -
Estrogen receptor IC50 = 114.0 nM 6.94 ER Transcription Assay (MCF7 Cells): The ER transcription assay is a reporter as... -

Data from ChEMBL 36 via Core Engine