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Compound Detail

CHEMBL26156

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O[C@@H]1CC[C@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]2C1)OCO5

Basic Information

ChEMBL ID CHEMBL26156
Phase Preclinical
Structure Type MOL
InChI Key UEZSUAXJWCMWEK-AYDFFVQHSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
2.50
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23NO3
MW 301.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.26

Activity Summary

Kd 4 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
Kd 7.12 6.535 75.9 2
Adrenergic receptor alpha-2
CHEMBL2095158
Kd 7.02 7.02 95.5 1
Adrenergic receptor alpha-1
CHEMBL1907610
Kd 5.02 5.02 9549.9 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
2886664 10.1021/jm00391a015 Adrenergic receptor alpha-2 3
2886664 10.1021/jm00391a015 Adrenergic receptor alpha-1 1
2886664 10.1021/jm00391a015 Adrenergic receptor alpha 1

Data from ChEMBL 36 via Core Engine