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Compound Detail

CHEMBL310335

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CCC[C@H]1CCCCC1NC1=NCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310335
Phase Preclinical
Structure Type MOL
InChI Key WDSZUSABLKNHCZ-VUWPPUDQSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

210.3
MW (Da)
2.32
ALogP
3
HBA
1
HBD
33.6
PSA (Ų)
0.78
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 C12H22N2O
MW 210.32
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.32

Activity Summary

Ki 6 meas. best 8.53
EC50 3 meas. best 8.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 8.79 8.79 1.6 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.53 8.53 3.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 8.39 8.39 4.1 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.23 8.23 5.9 1
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 8.03 8.03 9.3 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.61 7.61 24.6 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.85 6.55 141.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor EC50 = 1.622 nM 8.79 Agonistic activity towards human Alpha-2A adrenergic receptor was measured as ab... -
Alpha-2A adrenergic receptor Ki = 2.951 nM 8.53 Binding affinity towards human Alpha-2A adrenergic receptor by the displacement ... -
Alpha-2C adrenergic receptor EC50 = 4.074 nM 8.39 Agonistic activity towards human Alpha-2C adrenergic receptor was measured as ab... -
Alpha-2B adrenergic receptor Ki = 5.888 nM 8.23 Binding affinity towards human Alpha-2B adrenergic receptor by the displacement ... -
Alpha-2B adrenergic receptor EC50 = 9.333 nM 8.03 Agonistic activity towards human Alpha-2B adrenergic receptor was measured as ab... -
Alpha-2C adrenergic receptor Ki = 24.55 nM 7.61 Binding affinity towards human Alpha-2C adrenergic receptor by the displacement ... -
Alpha-1A adrenergic receptor Ki = 141.25 nM 6.85 Binding affinity towards human Alpha-1C adrenergic receptor by the displacement ... -
Alpha-1A adrenergic receptor Ki = 562.34 nM 6.25 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