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Compound Detail

CHEMBL306377

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c1ccc2c(c1)CCCC2NC1=NCCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306377
Phase Preclinical
Structure Type MOL
InChI Key LAMFPOWZDAOQTK-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.43
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.80
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 C14H18N2O
MW 230.31
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.39

Activity Summary

Ki 6 meas. best 7.6
EC50 3 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.61 7.61 24.6 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.6 7.6 25.1 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.59 7.59 25.7 1
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 7.46 7.46 34.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.07 7.07 85.1 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.64 6.64 229.1 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.71 5.685 1949.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor EC50 = 24.55 nM 7.61 Agonistic activity towards human Alpha-2C adrenergic receptor was measured as ab... -
Alpha-2B adrenergic receptor Ki = 25.12 nM 7.6 Binding affinity towards human Alpha-2B adrenergic receptor by the displacement ... -
Alpha-2A adrenergic receptor Ki = 25.7 nM 7.59 Binding affinity towards human Alpha-2A adrenergic receptor by the displacement ... -
Alpha-2B adrenergic receptor EC50 = 34.67 nM 7.46 Agonistic activity towards human Alpha-2B adrenergic receptor was measured as ab... -
Alpha-2C adrenergic receptor Ki = 85.11 nM 7.07 Binding affinity towards human Alpha-2C adrenergic receptor by the displacement ... -
Alpha-2A adrenergic receptor EC50 = 229.09 nM 6.64 Agonistic activity towards human Alpha-2A adrenergic receptor was measured as ab... -
Alpha-1A adrenergic receptor Ki = 1949.84 nM 5.71 Binding affinity towards human Alpha-1C adrenergic receptor by the displacement ... -
Alpha-1A adrenergic receptor Ki = 2187.76 nM 5.66 Binding affinity towards human Alpha-1A adrenergic receptor by the displacement ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(94)85032-1 Alpha-2A adrenergic receptor 2
- 10.1016/0960-894X(94)85032-1 Alpha-2B adrenergic receptor 2
- 10.1016/0960-894X(94)85032-1 Alpha-2C adrenergic receptor 2
- 10.1016/0960-894X(94)85032-1 Alpha-1A adrenergic receptor 2
- 10.1016/0960-894X(94)85032-1 Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine