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Compound Detail

CHEMBL284486

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COc1ccc(OC)c2c1CCCC(N)C2

Basic Information

ChEMBL ID CHEMBL284486
Phase Preclinical
Structure Type MOL
InChI Key FZDVPFDXWGHMGC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
1.91
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19NO2
MW 221.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.51

Activity Summary

EC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
EC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 5300.0 nM 5.28 Alpha-1 adrenergic receptor agonist activity in rabbit ear artery 6118438

Literature References

PubMed DOI Target Context # Activities
6118438 10.1021/jm00144a012 Alpha-1A adrenergic receptor 1
6118438 10.1021/jm00144a012 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine