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Compound Detail

CHEMBL211575

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O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc2occ(Br)c2c1

Basic Information

ChEMBL ID CHEMBL211575
Phase Preclinical
Structure Type MOL
InChI Key BSLJTEKAJGEMHJ-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.2
MW (Da)
3.62
ALogP
4
HBA
0
HBD
45.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17BrN2O3
MW 377.24
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.36

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16821797 10.1021/jm060249c Cytochrome P450 2D6 1
16821797 10.1021/jm060249c Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine