Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL316080

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316080
Phase Preclinical
Structure Type MOL
InChI Key HMBSMLATJKWAHH-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
5.02
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.61
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 C27H30N2O2
MW 414.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.50

Activity Summary

IC50 11 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.97 7.848 10.7 5
Estrogen receptor beta
CHEMBL242
 IC50 7.65 6.858 22.2 5
MCF7
CHEMBL387
 IC50 7.54 7.54 29.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 55.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 55.0 nM Rattus norvegicus
F 73.0 % Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 10.7 nM 7.97 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 10.69 nM 7.97 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
Estrogen receptor IC50 = 11.5 nM 7.94 In vitro concentration required to inhibit [3H]estradiol binding to human estrog... 15125923
Estrogen receptor IC50 = 21.0 nM 7.68 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 20.99 nM 7.68 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 22.2 nM 7.65 In vitro concentration required to inhibit [3H]estradiol binding to human estrog... 15125923
MCF7 IC50 = 29.0 nM 7.54 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor beta IC50 = 166.0 nM 6.78 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 165.96 nM 6.78 Inhibition of binding to human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 291.0 nM 6.54 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 291.07 nM 6.54 Inhibition of transcriptional activation by 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
15125923 10.1016/j.bmcl.2004.03.077 Estrogen receptor 1
15125923 10.1016/j.bmcl.2004.03.077 Estrogen receptor beta 1
12825935 10.1021/jm030086h ADMET 1

Data from ChEMBL 36 via Core Engine