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

CHEMBL4597874

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
CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3cccc(O)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4597874
Phase Preclinical
Structure Type MOL
InChI Key MVDJTCFLEZIJEJ-QVIHXGFCSA-N
3
Targets
8
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.65
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N2O2
MW 456.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.41

Activity Summary

IC50 8 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 7.7 7.52 20.0 4
Estrogen receptor
CHEMBL206
 IC50 5.71 5.71 1943.0 3
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.61 4.61 24600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1908.71 ng.hr.mL-1 Rattus norvegicus
CL 37.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 970.0 nM Rattus norvegicus
F 42.4 % Rattus norvegicus
T1/2 1.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 20.0 nM 7.7 Inverse agonist activity at ERRgamma (unknown origin) by luciferase reporter gen... 32758860
Estrogen-related receptor gamma IC50 = 35.0 nM 7.46 Binding affinity to ERRgamma (unknown origin) by TR-FRET assay 32758860
Estrogen-related receptor gamma IC50 = 35.0 nM 7.46 Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... -
Estrogen-related receptor gamma IC50 = 35.0 nM 7.46 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen receptor IC50 = 1943.0 nM 5.71 Binding affinity to ERalpha (unknown origin) by TR-FRET assay 32758860
Estrogen receptor IC50 = 1943.0 nM 5.71 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Estrogen receptor IC50 = 1943.0 nM 5.71 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 24600.0 nM 4.61 Inhibition of human ERG by fluorescence polarization assay 32758860

Literature References

PubMed DOI Target Context # Activities
32758860 10.1016/j.ejmech.2020.112501 ADMET 7
32758860 10.1016/j.ejmech.2020.112501 Estrogen-related receptor gamma 2
32758860 10.1016/j.ejmech.2020.112501 Voltage-gated inwardly rectifying potassium channel KCNH2 2
32758860 10.1016/j.ejmech.2020.112501 Steroid hormone receptor ERR1 1
32758860 10.1016/j.ejmech.2020.112501 Steroid hormone receptor ERR2 1
32758860 10.1016/j.ejmech.2020.112501 Estrogen receptor 1
32758860 10.1016/j.ejmech.2020.112501 Cytochrome P450 1A2 1
32758860 10.1016/j.ejmech.2020.112501 Cytochrome P450 2C9 1
32758860 10.1016/j.ejmech.2020.112501 Cytochrome P450 2C19 1
32758860 10.1016/j.ejmech.2020.112501 Cytochrome P450 2D6 1
32758860 10.1016/j.ejmech.2020.112501 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine