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Compound Detail

CHEMBL417126

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C[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417126
Phase Preclinical
Structure Type MOL
InChI Key LSKIAVDUXFFGTG-HJPURHCSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
4.21
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27NO4
MW 381.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.58

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 5.85 5.85 1415.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1415.0 nM 5.85 Binding affinity against human estrogen receptor alpha in competitive binding as... 15006374

Literature References

PubMed DOI Target Context # Activities
15006374 10.1016/j.bmcl.2004.01.031 Estrogen receptor 3
15006374 10.1016/j.bmcl.2004.01.031 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine