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Compound Detail

CHEMBL3956562

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CN(C)CCOc1ccc(/C(=C(/CCC(F)F)c2ccccc2)c2ccc(O)cc2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956562
Phase Preclinical
Structure Type MOL
InChI Key IMCXSAAUMHHRFK-WZRSSYQVSA-N
Parent Compound CHEMBL3991341
Active Moiety CHEMBL3991341
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
6.34
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClF2NO2
MW 473.99
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.31

Activity Summary

IC50 4 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 6.96 6.64 111.0 2
Estrogen receptor
CHEMBL206
 IC50 5.77 5.77 1700.0 1
Steroid hormone receptor ERR1
CHEMBL3429
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 111.0 nM 6.96 Inverse agonist activity at ERRgamma (unknown origin) expressed in human AD293 c... 27236015
Estrogen-related receptor gamma IC50 = 480.0 nM 6.32 Inhibition of fluorescien-conjugated coactivator PGC1a binding to GST-tagged hum... 27236015
Estrogen receptor IC50 = 1700.0 nM 5.77 Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERalpha (unkno... 27236015
Steroid hormone receptor ERR1 IC50 = 8100.0 nM 5.09 Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERRalpha (unkn... 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