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Compound Detail

CHEMBL192187

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CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192187
Phase Preclinical
Structure Type MOL
InChI Key CSCALARMRWAOKB-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.49
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29FN2O
MW 416.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.41

Activity Summary

IC50 5 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.34 7.2 46.1 2
Estrogen receptor
CHEMBL2093866
 IC50 7.34 7.34 46.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.79 6.705 162.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 52.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 26.5 nM Rattus norvegicus
F 64.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 46.1 nM 7.34 Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... 15658851
Estrogen receptor IC50 = 46.0 nM 7.34 Inhibition of estrogen-mediated human breast adenocarcinoma (MCF-7) cell prolife... 15658851
Estrogen receptor IC50 = 87.0 nM 7.06 Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed i... 15658851
Estrogen receptor beta IC50 = 162.0 nM 6.79 Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... 15658851
Estrogen receptor beta IC50 = 239.0 nM 6.62 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