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Compound Detail

CHEMBL184217

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CCCCCSCCCN(C)C(=O)CCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184217
Phase Preclinical
Structure Type MOL
InChI Key GZYMANDRVHZIIH-QVIHXGFCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

511.8
MW (Da)
8.14
ALogP
4
HBA
2
HBD
60.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H45NO3S
MW 511.77
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 IC50 6.22 5.47 600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 600.0 nM 6.22 Inhibition of 10e-9 M E2 stimulated transcriptional activation in ER+MCF-7/2a br... 15324884
Estrogen receptor IC50 = 19000.0 nM 4.72 Inhibition of 10e-9 M E2 stimulated MCF-7 breast cancer cell proliferation 15324884

Literature References

PubMed DOI Target Context # Activities
15324884 10.1016/j.bmcl.2004.06.098 Estrogen receptor 3

Data from ChEMBL 36 via Core Engine