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Compound Detail

CHEMBL229125

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O=C1CCN([C@@H]2CCCC[C@H]2OCCc2cccc3ccccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL229125
Phase Preclinical
Structure Type MOL
InChI Key OCJAMRRVVABJIC-FGZHOGPDSA-N
4
Targets
8
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

337.5
MW (Da)
3.98
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO2
MW 337.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.30

Activity Summary

IC50 8 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily B member 1
CHEMBL1075226
 IC50 5.55 5.385 2800.0 2
Potassium voltage-gated channel subfamily A member 5
CHEMBL4306
 IC50 5.37 5.3 4300.0 2
A-type voltage-gated potassium channel KCND2
CHEMBL1075227
 IC50 5.05 5.005 8900.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.96 4.78 11000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 38.7 mL.min-1.kg-1 Rattus norvegicus
CL 59.3 mL.min-1.kg-1 Rattus norvegicus
F 58.0 % Rattus norvegicus
F 6.0 % Rattus norvegicus
T1/2 6.3 hr Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily B member 1 IC50 = 2800.0 nM 5.55 Inhibition of rat potassium channel Kv2.1 by patch-clamp method 17506538
Potassium voltage-gated channel subfamily A member 5 IC50 = 4300.0 nM 5.37 Inhibition of human potassium channel Kv1.5 by patch-clamp method 17506538
Potassium voltage-gated channel subfamily A member 5 IC50 = 5900.0 nM 5.23 Inhibition of human potassium channel Kv1.5 by patch-clamp method 17506538
Potassium voltage-gated channel subfamily B member 1 IC50 = 6000.0 nM 5.22 Inhibition of rat potassium channel Kv2.1 by patch-clamp method 17506538
A-type voltage-gated potassium channel KCND2 IC50 = 8900.0 nM 5.05 Inhibition of rat potassium channel Kv4.2 by patch-clamp method 17506538
Sodium channel protein type 5 subunit alpha IC50 = 11000.0 nM 4.96 Inhibition of human heart sodium channel Nav1.5 by patch-clamp method 17506538
A-type voltage-gated potassium channel KCND2 IC50 = 11000.0 nM 4.96 Inhibition of rat potassium channel Kv4.2 by patch-clamp method 17506538
Sodium channel protein type 5 subunit alpha IC50 = 25000.0 nM 4.6 Inhibition of human heart sodium channel Nav1.5 by patch-clamp method 17506538

Literature References

PubMed DOI Target Context # Activities
17506538 10.1021/jm0604528 Rattus norvegicus 25
17506538 10.1021/jm0604528 Mus musculus 2
17506538 10.1021/jm0604528 Sodium channel protein type 5 subunit alpha 2
17506538 10.1021/jm0604528 Potassium voltage-gated channel subfamily A member 5 2
17506538 10.1021/jm0604528 A-type voltage-gated potassium channel KCND2 2
17506538 10.1021/jm0604528 Potassium voltage-gated channel subfamily B member 1 2
17506538 10.1021/jm0604528 Canis familiaris 2

Data from ChEMBL 36 via Core Engine