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

CHEMBL315474

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
CCc1c(-c2ccc(OCCN3CCCCC3)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315474
Phase Preclinical
Structure Type MOL
InChI Key SMYDPKRFVHAWET-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
7.12
ALogP
5
HBA
2
HBD
66.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H33NO4
MW 483.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.20

Activity Summary

Ki 2 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 Ki 10.22 10.22 0.1 1
Estrogen receptor
CHEMBL206
 Ki 9.44 9.44 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta Ki = 0.06 nM 10.22 Displacement of [3H]estradiol from Estrogen receptor beta 11549460
Estrogen receptor Ki = 0.36 nM 9.44 Displacement of [3H]estradiol from Estrogen receptor alpha 11549460

Literature References

PubMed DOI Target Context # Activities
11549460 10.1016/s0960-894x(01)00488-7 Estrogen receptor 2
11549460 10.1016/s0960-894x(01)00488-7 Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine