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Compound Detail

CHEMBL3932162

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

Basic Information

ChEMBL ID CHEMBL3932162
Phase Preclinical
Structure Type MOL
InChI Key FXEJPYMPHRIWOW-JTHROIFXSA-N
Parent Compound CHEMBL201013
Active Moiety CHEMBL201013
2
Targets
6
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
5.06
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.45
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 C27H32ClNO3
MW 454.01
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.07

Activity Summary

IC50 6 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL4245
 IC50 7.11 7.035 77.0 4
Estrogen receptor
CHEMBL206
 IC50 5.7 5.7 2000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 283.93 ng.hr.mL-1 Rattus norvegicus
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 130.0 nM Rattus norvegicus
F 8.4 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 77.0 nM 7.11 Inverse agonist activity at ERRgamma (unknown origin) expressed in human AD293 c... 27236015
Estrogen-related receptor gamma IC50 = 77.0 nM 7.11 Inverse agonist activity at CMX-gal4-fused ERRgamma (unknown origin) transfected... 30657313
Estrogen-related receptor gamma IC50 = 110.0 nM 6.96 Inhibition of fluorescien-conjugated coactivator PGC1a binding to GST-tagged hum... 27236015
Estrogen-related receptor gamma IC50 = 110.0 nM 6.96 Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein-c... 30657313
Estrogen receptor IC50 = 2000.0 nM 5.7 Inhibition of fluorescien-conjugated coactivator PGC1a binding to ERalpha (unkno... 27236015
Estrogen receptor IC50 = 2000.0 nM 5.7 Binding affinity to ERalpha (unknown origin) using fluorescein-conjugated coacti... 30657313

Literature References

PubMed DOI Target Context # Activities
30657313 10.1021/acs.jmedchem.8b01296 ADMET 10
27236015 10.1016/j.ejmech.2016.04.076 ADMET 5
27236015 10.1016/j.ejmech.2016.04.076 Estrogen-related receptor gamma 3
30657313 10.1021/acs.jmedchem.8b01296 Estrogen-related receptor gamma 3
30657313 10.1021/acs.jmedchem.8b01296 Voltage-gated inwardly rectifying potassium channel KCNH2 2
30657313 10.1021/acs.jmedchem.8b01296 Steroid hormone receptor ERR1 1
30657313 10.1021/acs.jmedchem.8b01296 Cytochrome P450 3A4 1
30657313 10.1021/acs.jmedchem.8b01296 Cytochrome P450 2D6 1
30657313 10.1021/acs.jmedchem.8b01296 Cytochrome P450 2C19 1
30657313 10.1021/acs.jmedchem.8b01296 Cytochrome P450 2C9 1
30657313 10.1021/acs.jmedchem.8b01296 Cytochrome P450 1A2 1
30657313 10.1021/acs.jmedchem.8b01296 Estrogen receptor 1
30657313 10.1021/acs.jmedchem.8b01296 Steroid hormone receptor ERR2 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 3A4 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2D6 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2C19 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 2C9 1
27236015 10.1016/j.ejmech.2016.04.076 Cytochrome P450 1A2 1
27236015 10.1016/j.ejmech.2016.04.076 Estrogen receptor 1
27236015 10.1016/j.ejmech.2016.04.076 Steroid hormone receptor ERR2 1

Data from ChEMBL 36 via Core Engine