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

CHEMBL3968559

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
CNCCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3968559
Phase Preclinical
Structure Type MOL
InChI Key IHDFRYVHRNBUGT-OQKDUQJOSA-N
Parent Compound CHEMBL3990068
Active Moiety CHEMBL3990068
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.72
ALogP
4
HBA
3
HBD
61.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30ClNO3
MW 439.98
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.24

Activity Summary

IC50 3 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 6.73 6.725 187.0 2
Estrogen receptor
CHEMBL206
 IC50 5.48 5.48 3340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 187.0 nM 6.73 Inverse agonist activity at ERRgamma (unknown origin) expressed in human AD293 c... 27236015
Estrogen-related receptor gamma IC50 = 190.0 nM 6.72 Inhibition of fluorescien-conjugated coactivator PGC1a binding to GST-tagged hum... 27236015
Estrogen receptor IC50 = 3340.0 nM 5.48 Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERalpha (unkno... 27236015

Literature References

PubMed DOI Target Context # Activities
27236015 10.1016/j.ejmech.2016.04.076 ADMET 5
27236015 10.1016/j.ejmech.2016.04.076 Estrogen-related receptor gamma 3
27236015 10.1016/j.ejmech.2016.04.076 Steroid hormone receptor ERR1 1
27236015 10.1016/j.ejmech.2016.04.076 Steroid hormone receptor ERR2 1
27236015 10.1016/j.ejmech.2016.04.076 Estrogen receptor 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 1A2 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2C9 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2C19 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2D6 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine