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Compound Detail

CHEMBL3427406

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Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2cc(F)c(O)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3427406
Phase Preclinical
Structure Type MOL
InChI Key GQAGDVMQHARMBK-RUDMXATFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
5.64
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.30
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 C25H16F2O6
MW 450.39
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.13 8.13 7.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 7.4 nM 8.13 Binding affinity to ER alpha (unknown origin) by LanthaScreen TR-FRET competitiv... 25790336

Literature References

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

Data from ChEMBL 36 via Core Engine