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Compound Detail

CHEMBL183084

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Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(F)CC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183084
Phase Preclinical
Structure Type MOL
InChI Key DZOIXKJZJFFSGR-RRPNLBNLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
5.88
ALogP
6
HBA
2
HBD
62.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28FNO4S
MW 481.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.15

Activity Summary

IC50 2 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.6 8.6 2.5 1
Estrogen receptor beta
CHEMBL242
 IC50 6.94 6.94 116.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 2.5 nM 8.6 Binding potency for human ER alpha 15225686
Estrogen receptor beta IC50 = 116.0 nM 6.94 Binding potency for human ER beta 15225686

Literature References

PubMed DOI Target Context # Activities
15225686 10.1016/j.bmcl.2004.05.073 Estrogen receptor 4
15225686 10.1016/j.bmcl.2004.05.073 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine