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Compound Detail

CHEMBL201013

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

Basic Information

ChEMBL ID CHEMBL201013
Phase Preclinical
Structure Type MOL
InChI Key ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
4
Targets
16
Activities
2
Assay Types
1
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 C27H31NO3
MW 417.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.07

Activity Summary

IC50 15 meas. best 8.1
Kd 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen-related receptor gamma
CHEMBL3585238
 IC50 8.1 6.835 7.9 2
Estrogen-related receptor gamma
CHEMBL4245
 IC50 7.11 6.9529 77.0 7
Estrogen receptor
CHEMBL206
 IC50 6.5 5.838 320.0 5
Steroid hormone receptor ERR2
CHEMBL3751
 IC50 5.46 5.46 3500.0 1
Estrogen-related receptor gamma
CHEMBL4245
 Kd 4.87 4.87 13600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 45.6 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen-related receptor gamma IC50 = 7.92 nM 8.1 Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK29... 36805944
Estrogen-related receptor gamma IC50 = 77.0 nM 7.11 Inverse agonist activity at ERRgamma (unknown origin) by luciferase reporter gen... 32758860
Estrogen-related receptor gamma IC50 = 79.0 nM 7.1 Displacement of [3H]4-OHT from ERRgamma 16307879
Estrogen-related receptor gamma IC50 = 107.0 nM 6.97 Binding Assay: ERRγ: The arylethene derivative of the present invention was sequ... -
Estrogen-related receptor gamma IC50 = 107.0 nM 6.97 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen-related receptor gamma IC50 = 110.0 nM 6.96 Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein P... 27805390
Estrogen-related receptor gamma IC50 = 110.0 nM 6.96 Binding affinity to ERRgamma (unknown origin) by TR-FRET assay 32758860
Estrogen-related receptor gamma IC50 = 250.0 nM 6.6 Inhibition of interaction between ERRgamma and NR cofactor RIP140 in FRET assay 16307879
Estrogen receptor IC50 = 320.0 nM 6.5 Displacement of [3H]estradiol from ERalpha 16307879
Estrogen receptor IC50 = 2000.0 nM 5.7 Binding affinity to ERalpha (unknown origin) by TR-FRET assay 32758860
Estrogen receptor IC50 = 2000.0 nM 5.7 Binding Assay: ERRα/ERRβ/ERα : In an ERR beta binding assay, GST-bound ERR alpha... -
Estrogen receptor IC50 = 2000.0 nM 5.7 Binding Assay: In an ERR alpha binding assay, GST-bound ERR alpha LBD was used, ... -
Estrogen receptor IC50 = 2590.0 nM 5.59 Binding affinity to GST-tagged ERalpha LBD (unknown origin) using fluorescein PG... 27805390
Estrogen-related receptor gamma IC50 = 2700.0 nM 5.57 Inverse agonist activity at GAL4-DNA binding domain-fused mouse ERRgamma ligand ... 28189393
Steroid hormone receptor ERR2 IC50 = 3500.0 nM 5.46 Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand b... 28189393
Estrogen-related receptor gamma Kd = 13600.0 nM 4.87 Binding affinity to ERR-gamma LBD (unknown origin) assessed as dissociation cons... 36805944

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5724801 HEK-293T 320
32758860 10.1016/j.ejmech.2020.112501 ADMET 5
36805944 10.1016/j.ejmech.2023.115174 Estrogen-related receptor gamma 5
27805390 10.1021/acs.jmedchem.6b01204 ADMET 4
16307879 10.1016/j.bmcl.2005.11.030 Estrogen-related receptor gamma 3
- 10.6019/CHEMBL5303304 U2OS 3
32758860 10.1016/j.ejmech.2020.112501 Estrogen-related receptor gamma 3
- 10.6019/CHEMBL5303304 Fibroblast 3
16307879 10.1016/j.bmcl.2005.11.030 Estrogen receptor 2
27805390 10.1021/acs.jmedchem.6b01204 Estrogen-related receptor gamma 2
27805390 10.1021/acs.jmedchem.6b01204 Cytochrome P450 2C9 1
27805390 10.1021/acs.jmedchem.6b01204 Cytochrome P450 2C19 1
27805390 10.1021/acs.jmedchem.6b01204 Cytochrome P450 2D6 1
27805390 10.1021/acs.jmedchem.6b01204 Cytochrome P450 1A2 1
27805390 10.1021/acs.jmedchem.6b01204 Steroid hormone receptor ERR2 1
27805390 10.1021/acs.jmedchem.6b01204 Voltage-gated inwardly rectifying potassium channel KCNH2 1
27805390 10.1021/acs.jmedchem.6b01204 Steroid hormone receptor ERR1 1
28189393 10.1016/j.bmc.2017.01.019 Steroid hormone receptor ERR2 1

Data from ChEMBL 36 via Core Engine