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Compound Detail

CHEMBL101807

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CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101807
Phase Preclinical
Structure Type MOL
InChI Key AIFWSSWVFCKBHO-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
5.58
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.54
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 C29H34N2O2
MW 442.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.25

Activity Summary

IC50 9 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.59 8.065 2.6 4
MCF7
CHEMBL387
 IC50 8.4 8.4 4.0 1
Estrogen receptor beta
CHEMBL242
 IC50 7.08 7.03 83.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 116.4 mL.min-1.kg-1 Rattus norvegicus
Cmax 5.2 nM Rattus norvegicus
F 23.0 % Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 2.6 nM 8.59 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 2.6 nM 8.59 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
MCF7 IC50 = 4.0 nM 8.4 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 29.0 nM 7.54 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 28.97 nM 7.54 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 83.0 nM 7.08 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 82.99 nM 7.08 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 104.0 nM 6.98 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 103.99 nM 6.98 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