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Compound Detail

CHEMBL193518

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O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL193518
Phase Preclinical
Structure Type MOL
InChI Key DNLRVCHWGNMSCA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.8
MW (Da)
5.41
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H15ClO3
MW 362.81
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.07

Activity Summary

IC50 4 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 6.92 6.92 120.0 2
Estrogen receptor beta
CHEMBL242
 IC50 6.6 6.6 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 120.0 nM 6.92 Binding affinity for human Estrogen receptor Alpha 15887952
Estrogen receptor IC50 = 120.0 nM 6.92 Binding affinity for human Estrogen receptor Alpha 15887952
Estrogen receptor beta IC50 = 250.0 nM 6.6 Binding affinity for human Estrogen receptor beta 15887952
Estrogen receptor beta IC50 = 250.0 nM 6.6 Binding affinity for human Estrogen receptor beta 15887952

Literature References

PubMed DOI Target Context # Activities
15887952 10.1021/jm0490538 Estrogen receptor 4
15887952 10.1021/jm0490538 Estrogen receptor beta 2

Data from ChEMBL 36 via Core Engine