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Compound Detail

CHEMBL3427502

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Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(N)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3427502
Phase Preclinical
Structure Type MOL
InChI Key OPTACVCTHGQIBJ-IZZDOVSWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
5.18
ALogP
4
HBA
2
HBD
93.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20FNO4
MW 429.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 5.86 5.86 1380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1380.0 nM 5.86 Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analy... 25790336

Literature References

PubMed DOI Target Context # Activities
25790336 10.1021/acs.jmedchem.5b00066 Hepatocyte 2
25790336 10.1021/acs.jmedchem.5b00066 No relevant target 1
25790336 10.1021/acs.jmedchem.5b00066 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine