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Compound Detail

CHEMBL198042

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CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(O)cc2)c2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198042
Phase Preclinical
Structure Type MOL
InChI Key DGTIJKNUGFOLAI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
4.86
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.48
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 C24H21NO4
MW 387.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.10

Activity Summary

EC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 EC50 6.37 6.37 427.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 427.0 nM 6.37 Transcriptional activation of estrogen receptor alpha in U2OS cell using estroge... 16162002

Literature References

PubMed DOI Target Context # Activities
16162002 10.1021/jm050226i Estrogen receptor 3
16162002 10.1021/jm050226i Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine