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Compound Detail

CHEMBL150970

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CN(CCN1CCCCC1)c1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1

Basic Information

ChEMBL ID CHEMBL150970
Phase Preclinical
Structure Type MOL
InChI Key QYZCWRURCWEHCE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
6.13
ALogP
6
HBA
2
HBD
64.0
PSA (Ų)
0.31
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 C29H30N2O3S
MW 486.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 10.0 nM 8.0 In vitro inhibition of estrogen-stimulated MCF-7 cell proliferation 10098655

Literature References

PubMed DOI Target Context # Activities
10098655 10.1016/s0960-894x(99)00050-5 Estrogen receptor 2
22405286 10.1016/j.ejmech.2012.02.021 Estrogen receptor 1
22405286 10.1016/j.ejmech.2012.02.021 MCF7 1

Data from ChEMBL 36 via Core Engine