Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4228142

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCNC(=O)/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228142
Phase Preclinical
Structure Type MOL
InChI Key MLLZMTQIWJMMLR-LHHJGKSTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
5.42
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.53
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 C27H24FNO3
MW 429.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.06

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 700.0 nM 6.16 Antiproliferative activity against ER-dependent human MCF7 cells after 72 hrs by... 28426931

Literature References

PubMed DOI Target Context # Activities
28426931 10.1021/acs.jmedchem.6b01917 MCF7 2
28426931 10.1021/acs.jmedchem.6b01917 Estrogen receptor 2
28426931 10.1021/acs.jmedchem.6b01917 Estrogen receptor beta 2
28426931 10.1021/acs.jmedchem.6b01917 Unchecked 1

Data from ChEMBL 36 via Core Engine