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Compound Detail

CHEMBL33889

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Cc1cc(O)cc2cc(-c3ccc(OCCN4CCCCC4)cc3)c3cc(C(=O)C(C)C)ccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33889
Phase Preclinical
Structure Type MOL
InChI Key NMCYTKMBDGTVBT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
7.38
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H35NO3
MW 481.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.01

Activity Summary

Ki 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 Ki 6.31 6.31 490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor Ki = 490.0 nM 6.31 In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen recept... 12672240

Literature References

PubMed DOI Target Context # Activities
12672240 10.1021/jm020536q Estrogen receptor 2
12672240 10.1021/jm020536q Estrogen receptor beta 1

Data from ChEMBL 36 via Core Engine