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Compound Detail

CHEMBL171483

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COC(=O)c1ccc(-c2sc3ccccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1

Basic Information

ChEMBL ID CHEMBL171483
Phase Preclinical
Structure Type MOL
InChI Key GIOLPVIWGJMJPF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
6.45
ALogP
6
HBA
0
HBD
55.8
PSA (Ų)
0.21
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 C30H29NO4S
MW 499.63
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1000.0 nM 6.0 Antagonist effect in breast tissue was assayed by inhibition of estrogen stimula... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00130-3 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine