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Compound Detail

CHEMBL206814

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CCCCc1nc2cc(O)cc(O)c2c(=O)n1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206814
Phase Preclinical
Structure Type MOL
InChI Key NTRGIKZRUCVMNQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.85
ALogP
6
HBA
3
HBD
95.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O4
MW 326.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 6.75 6.75 178.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.6 6.6 249.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 178.0 nM 6.75 Displacement of [3H]estrone from ER alpha 16610787
Estrogen receptor beta IC50 = 249.0 nM 6.6 Displacement of [3H]estrone from ER beta 16610787

Literature References

PubMed DOI Target Context # Activities
16610787 10.1021/jm0509389 Estrogen receptor 4
16610787 10.1021/jm0509389 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine