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Compound Detail

CHEMBL425231

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O=c1c2ccc(O)cc2nc(-c2ccc(O)cc2)n1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425231
Phase Preclinical
Structure Type MOL
InChI Key AKLLWOBSHZXVLR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
3.17
ALogP
6
HBA
3
HBD
95.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O4
MW 346.34
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

IC50 2 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 4.32 4.32 48473.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 48473.0 nM 4.32 Displacement of [3H]estrone from ER alpha 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