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Compound Detail

CHEMBL4069258

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CN(c1ccc(/C=C/C(=O)O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069258
Phase Preclinical
Structure Type MOL
InChI Key YBOJGPZJNMJSJA-YIXHJXPBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.85
ALogP
5
HBA
3
HBD
81.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19NO4S
MW 417.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 3400.0 nM 5.47 Induction of selective estrogen receptor alpha degradation in human MCF7 cells h... 29562737

Literature References

PubMed DOI Target Context # Activities
29562737 10.1021/acs.jmedchem.7b01682 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine