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Compound Detail

CHEMBL4176665

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CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176665
Phase Preclinical
Structure Type MOL
InChI Key JTYNVVJZXUEMGL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
6.29
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.61
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32O2
MW 340.51
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 40.0 nM 7.4 Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expr... 30108709

Literature References

PubMed DOI Target Context # Activities
30108709 10.1039/C6MD00553E Estrogen receptor 4

Data from ChEMBL 36 via Core Engine