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Compound Detail

CHEMBL43762

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CCCN1CCOC2c3cc(OC)ccc3CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43762
Phase Preclinical
Structure Type MOL
InChI Key IXYJBYAUMXCVDF-AAFJCEBUSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

261.4
MW (Da)
2.79
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23NO2
MW 261.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.11

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.52 6.0125 300.0 4
Dopamine receptor
CHEMBL2093868
 IC50 5.82 5.1525 1520.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 IC50 = 300.0 nM 6.52 Alpha-2 adrenergic receptor activity assessed in vitro for displacement of [3H]c... 6094811
Adrenergic receptor alpha-2 IC50 = 410.0 nM 6.39 Alpha-2 adrenergic receptor activity assessed in vitro for displacement of [3H]c... 6094811
Adrenergic receptor alpha-2 IC50 = 1300.0 nM 5.89 Alpha-2 adrenergic receptor activity assessed in vitro for displacement of [3H]c... 6094811
Dopamine receptor IC50 = 1520.0 nM 5.82 Dopaminergic activity assessed in vitro for displacement of [3H]apomorphine from... 6094811
Dopamine receptor IC50 = 2370.0 nM 5.62 Dopaminergic activity assessed in vitro for displacement of [3H]apomorphine from... 6094811
Adrenergic receptor alpha-2 IC50 = 5600.0 nM 5.25 Alpha-2 adrenergic receptor activity assessed in vitro for displacement of [3H]c... 6094811
Dopamine receptor IC50 = 10210.0 nM 4.99 Dopaminergic activity assessed in vitro for displacement of [3H]apomorphine from... 6094811
Dopamine receptor IC50 = 65300.0 nM 4.18 Dopaminergic activity assessed in vitro for displacement of [3H]apomorphine from... 6094811

Literature References

PubMed DOI Target Context # Activities
6094811 10.1021/jm00378a014 Dopamine receptor 8
6094811 10.1021/jm00378a014 Adrenergic receptor alpha-2 4

Data from ChEMBL 36 via Core Engine