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Compound Detail

CHEMBL101997

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CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101997
Phase Preclinical
Structure Type MOL
InChI Key XAAZIBLMLWLEJF-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
5.33
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31FN2O2
MW 446.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

IC50 9 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.8 8.155 1.6 4
MCF7
CHEMBL387
 IC50 8.46 8.46 3.5 1
Estrogen receptor beta
CHEMBL242
 IC50 7.09 6.89 82.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 45.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 20.0 nM Rattus norvegicus
F 53.0 % Rattus norvegicus
T1/2 8.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.6 nM 8.8 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 1.6 nM 8.8 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 3.5 nM 8.46 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 31.0 nM 7.51 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 30.97 nM 7.51 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 82.0 nM 7.09 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 82.04 nM 7.09 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 204.0 nM 6.69 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 204.17 nM 6.69 Inhibition of binding to human estrogen receptor beta 15686893

Literature References

PubMed DOI Target Context # Activities
15686893 10.1016/j.bmcl.2004.12.048 Estrogen receptor 4
12825935 10.1021/jm030086h MCF7 3
12825935 10.1021/jm030086h Rattus norvegicus 3
12825935 10.1021/jm030086h Estrogen receptor 2
12825935 10.1021/jm030086h Estrogen receptor beta 2
15686893 10.1016/j.bmcl.2004.12.048 Estrogen receptor beta 2
12825935 10.1021/jm030086h ADMET 1

Data from ChEMBL 36 via Core Engine