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

CHEMBL101083

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
CC1(c2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101083
Phase Preclinical
Structure Type MOL
InChI Key KRKKFOHLNPZSHV-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.72
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.51
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 C29H33FN2O2
MW 460.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 10 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.72 8.16 1.9 5
MCF7
CHEMBL387
 IC50 8.22 8.22 6.0 1
Estrogen receptor beta
CHEMBL242
 IC50 7.04 6.77 92.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 64.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 16.0 nM Rattus norvegicus
F 56.0 % Rattus norvegicus
T1/2 7.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.9 nM 8.72 Inhibitory concentration against estrogen receptor alpha using estrogen response... 12825935
Estrogen receptor IC50 = 1.901 nM 8.72 Inhibition of transcriptional activation by human estrogen receptor alpha 15686893
Estrogen receptor IC50 = 3.0 nM 8.52 Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of est... 28296398
MCF7 IC50 = 6.0 nM 8.22 Inhibitory concentration against MCF-7 breast tumor cells using MCF-7 assay. 12825935
Estrogen receptor IC50 = 38.0 nM 7.42 Inhibitory concentration against estrogen receptor alpha using radioligand bindi... 12825935
Estrogen receptor IC50 = 38.02 nM 7.42 Inhibition of binding to human estrogen receptor alpha 15686893
Estrogen receptor beta IC50 = 92.0 nM 7.04 Inhibitory concentration against estrogen receptor 2 using estrogen response ele... 12825935
Estrogen receptor beta IC50 = 92.04 nM 7.04 Inhibition of transcriptional activation by human estrogen receptor beta 15686893
Estrogen receptor beta IC50 = 317.0 nM 6.5 Inhibitory concentration against estrogen receptor 2 using radioligand binding a... 12825935
Estrogen receptor beta IC50 = 316.96 nM 6.5 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
28296398 10.1021/acs.jmedchem.6b01468 Estrogen receptor 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
28296398 10.1021/acs.jmedchem.6b01468 Unchecked 1

Data from ChEMBL 36 via Core Engine