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

CHEMBL4439408

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
Oc1ccc2c(c1)OCCC1=C2C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439408
Phase Preclinical
Structure Type MOL
InChI Key KLMVORSBCFNPRO-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

489.5
MW (Da)
5.20
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28FNO5
MW 489.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.12

Activity Summary

IC50 4 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 10.68 10.65 0.0 2
MCF7
CHEMBL387
 IC50 9.52 9.37 0.3 2

Pharmacokinetic Data

Parameter Value Units Species
CL 237.0 mL.min-1.kg-1 Rattus norvegicus
CL 140.0 mL.min-1.kg-1 Rattus norvegicus
F - % Rattus norvegicus
F - % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.021 nM 10.68 Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-4... 30732944
Estrogen receptor IC50 = 0.024 nM 10.62 Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-4... 30732944
MCF7 IC50 = 0.3 nM 9.52 Antiproliferative activity against human MCF7 cells after 3 days by CellTiter-Gl... 30732944
MCF7 IC50 = 0.6 nM 9.22 Antiproliferative activity against human MCF7 cells after 3 days by CellTiter-Gl... 30732944

Literature References

PubMed DOI Target Context # Activities
30732944 10.1016/j.bmcl.2019.01.036 ADMET 4
30732944 10.1016/j.bmcl.2019.01.036 Estrogen receptor 4
30732944 10.1016/j.bmcl.2019.01.036 No relevant target 2
30732944 10.1016/j.bmcl.2019.01.036 MCF7 2

Data from ChEMBL 36 via Core Engine