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Compound Detail

CHEMBL360872

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Oc1ccc2c(c1)Cc1ccc3cc(O)ccc3c1C2c1ccc(OCCN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL360872
Phase Preclinical
Structure Type MOL
InChI Key FYEARXADVSSUQS-UHFFFAOYSA-N
2
Targets
15
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
6.20
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31NO3
MW 465.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.04

Activity Summary

IC50 6 meas. best 8.72
Ki 6 meas. best 9.15
EC50 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 EC50 9.3 8.97 0.5 3
Unchecked
CHEMBL612545
 Ki 9.15 8.7017 0.7 6
Estrogen receptor
CHEMBL2093866
 IC50 8.72 7.8067 1.9 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor EC50 = 0.5 nM 9.3 Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells... 15380208
Unchecked Ki = 0.7 nM 9.15 Inhibition of [3H]estradiol binding to Estrogen receptor alpha 15380208
Estrogen receptor EC50 = 0.8 nM 9.1 Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells... 15380208
Unchecked Ki = 0.8 nM 9.1 Inhibition of [3H]estradiol binding to Estrogen receptor alpha 15380208
Unchecked Ki = 1.1 nM 8.96 Inhibition of [3H]estradiol binding to Estrogen receptor alpha 15380208
Estrogen receptor IC50 = 1.9 nM 8.72 Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati... 15380208
Estrogen receptor IC50 = 2.4 nM 8.62 Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati... 15380208
Estrogen receptor EC50 = 3.1 nM 8.51 Agonist activity as alkaline phosphatase induction in Ishikawa endometrial cells... 15380208
Unchecked Ki = 4.2 nM 8.38 Inhibition of [3H]estradiol binding to Estrogen receptor beta 15380208
Unchecked Ki = 4.4 nM 8.36 Inhibition of [3H]estradiol binding to Estrogen receptor beta 15380208
Unchecked Ki = 5.5 nM 8.26 Inhibition of [3H]estradiol binding to Estrogen receptor beta 15380208
Estrogen receptor IC50 = 23.0 nM 7.64 Antagonist effect against 10 pM 17-beta-estradiol induced MCF-7 cell proliferati... 15380208
Estrogen receptor IC50 = 28.0 nM 7.55 Antagonist activity as inhibition of 1 nM 17-beta-estradiol stimulated alkaline ... 15380208
Estrogen receptor IC50 = 31.0 nM 7.51 Antagonist activity as inhibition of 1 nM 17-beta-estradiol stimulated alkaline ... 15380208
Estrogen receptor IC50 = 160.0 nM 6.8 Antagonist activity as inhibition of 1 nM 17-beta-estradiol stimulated alkaline ... 15380208

Literature References

PubMed DOI Target Context # Activities
15380208 10.1016/j.bmcl.2004.07.072 Estrogen receptor 19
15380208 10.1016/j.bmcl.2004.07.072 Unchecked 6

Data from ChEMBL 36 via Core Engine