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Compound Detail

CHEMBL101382

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Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101382
Phase Preclinical
Structure Type MOL
InChI Key FMWVCTJKLAVRPB-UHFFFAOYSA-N
4
Targets
14
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
5.41
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O2
MW 428.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.49

Activity Summary

IC50 14 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.78 7.75 16.5 6
Estrogen receptor
CHEMBL2093866
 IC50 7.5 7.5 32.0 1
MCF7
CHEMBL387
 IC50 7.5 7.5 32.0 1
Estrogen receptor beta
CHEMBL242
 IC50 6.54 6.5 289.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 51.9 mL.min-1.kg-1 Rattus norvegicus
CL 51.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 31.0 nM Rattus norvegicus
Cmax 31.0 nM Rattus norvegicus
F 42.0 % Rattus norvegicus
F 42.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 16.5 nM 7.78 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 16.48 nM 7.78 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
Estrogen receptor IC50 = 16.5 nM 7.78 Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... 15658851
Estrogen receptor IC50 = 19.0 nM 7.72 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 19.01 nM 7.72 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor IC50 = 19.0 nM 7.72 Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed i... 15658851
MCF7 IC50 = 32.0 nM 7.5 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 32.0 nM 7.5 Inhibition of estrogen-mediated human breast adenocarcinoma (MCF-7) cell prolife... 15658851
Estrogen receptor beta IC50 = 289.0 nM 6.54 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 289.07 nM 6.54 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 289.0 nM 6.54 Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells ... 15658851
Estrogen receptor beta IC50 = 346.0 nM 6.46 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 345.94 nM 6.46 Inhibition of binding to human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 346.0 nM 6.46 Inhibition of [3H]estradiol binding to human estrogen receptor beta expressed in... 15658851

Literature References

PubMed DOI Target Context # Activities
15686893 10.1016/j.bmcl.2004.12.048 Estrogen receptor 4
15658851 10.1021/jm040858p Estrogen receptor 4
15658851 10.1021/jm040858p ADMET 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
15658851 10.1021/jm040858p Estrogen receptor beta 2
12825935 10.1021/jm030086h ADMET 1

Data from ChEMBL 36 via Core Engine