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Compound Detail

CHEMBL3356775

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COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(CCC(C)=O)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356775
Phase Preclinical
Structure Type MOL
InChI Key XLVVIVMLBOGCGL-GIVPXCGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
3.73
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO2
MW 327.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.71

Activity Summary

IC50 1 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 5.59 5.59 2570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 2570.0 nM 5.59 Non-competitive inhibition of rat alpha3beta4 nAChR expressed in KX cells assess... 25464883

Literature References

PubMed DOI Target Context # Activities
25464883 10.1016/j.bmc.2014.10.036 Neuronal acetylcholine receptor; alpha3/beta4 1

Data from ChEMBL 36 via Core Engine