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Compound Detail

CHEMBL295111

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O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2cccc(F)c2)sc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295111
Phase Preclinical
Structure Type MOL
InChI Key VUQWRXYPRNBJPA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
6.51
ALogP
5
HBA
1
HBD
49.8
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 C28H26FNO3S
MW 475.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL2093866
 IC50 8.6 8.6 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 2.5 nM 8.6 Antagonism of estrogen action in a mammary tumor cell line was assayed via inhib... 9003514

Literature References

PubMed DOI Target Context # Activities
9003514 10.1021/jm9606352 Rattus norvegicus 7
9003514 10.1021/jm9606352 Estrogen receptor 2

Data from ChEMBL 36 via Core Engine