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Compound Detail

CHEMBL1628202

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C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C

Basic Information

ChEMBL ID CHEMBL1628202
Phase Preclinical
Structure Type MOL
InChI Key BFPYWIDHMRZLRN-SWBPCFCJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
3.61
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O2
MW 296.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.59

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 15.0 nM 7.82 Displacement of 17beta-[3H]estradiol from rabbit uterine estrogen receptor after... 536998

Literature References

PubMed DOI Target Context # Activities
536998 10.1021/jm00198a021 Rattus norvegicus 2
536998 10.1021/jm00198a021 Unchecked 2

Data from ChEMBL 36 via Core Engine