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Compound Detail

CHEMBL382240

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COC(=O)c1cc(OC(C)=O)cc2ncn(-c3ccc(OC(C)=O)cc3)c(=S)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382240
Phase Preclinical
Structure Type MOL
InChI Key RYZYFFCOVMXXBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
3.39
ALogP
9
HBA
0
HBD
96.7
PSA (Ų)
0.37
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 C20H16N2O6S
MW 412.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

EC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 EC50 4.95 4.95 11342.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta EC50 = 11342.0 nM 4.95 Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase as... 16610787

Literature References

PubMed DOI Target Context # Activities
16610787 10.1021/jm0509389 Estrogen receptor beta 2
16610787 10.1021/jm0509389 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine