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Compound Detail

CHEMBL364492

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CC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364492
Phase Preclinical
Structure Type MOL
InChI Key YLNWZYQQSWHFOP-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.78
ALogP
5
HBA
2
HBD
50.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O2
MW 443.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

IC50 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.75 7.415 18.0 2
Estrogen receptor
CHEMBL2093866
 IC50 7.29 7.29 51.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.54 6.285 286.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 17.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 57.2 nM Rattus norvegicus
F 44.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 18.0 nM 7.75 Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... 15658851
Estrogen receptor IC50 = 51.0 nM 7.29 Inhibition of estrogen-mediated human breast adenocarcinoma (MCF-7) cell prolife... 15658851
Estrogen receptor IC50 = 83.0 nM 7.08 Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed i... 15658851
Estrogen receptor beta IC50 = 286.0 nM 6.54 Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... 15658851
Estrogen receptor beta IC50 = 943.0 nM 6.03 Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in... 15658851

Literature References

PubMed DOI Target Context # Activities
15658851 10.1021/jm040858p Estrogen receptor 4
15658851 10.1021/jm040858p ADMET 4
15658851 10.1021/jm040858p Estrogen receptor beta 2

Data from ChEMBL 36 via Core Engine