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Compound Detail

CHEMBL101899

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CN(C)CC(c1cccc(Cl)c1)C1(O)CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101899
Phase Preclinical
Structure Type MOL
InChI Key ZUFCXVFSSJFSOT-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

281.8
MW (Da)
3.68
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClNO
MW 281.83
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.31

Activity Summary

IC50 7 meas. best 6.92
Ki 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.92 6.92 121.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 IC50 6.89 6.89 130.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.83 6.83 149.0 1
Norepinephrine transporter
CHEMBL304
 IC50 6.8 6.8 160.0 1
Transporter
CHEMBL6184
 IC50 6.8 6.8 160.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.54 6.54 292.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.5 6.5 320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 121.0 nM 6.92 Inhibition of norepinephrine uptake at human norepinephrine transporter expresse... 18557608
Alpha-1A adrenergic receptor IC50 = 130.0 nM 6.89 Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain 1976813
Sodium-dependent noradrenaline transporter Ki = 149.0 nM 6.83 Displacement of [3H]nisoxetine from human norepinephrine transporter expressed i... 18557608
Norepinephrine transporter IC50 = 160.0 nM 6.8 Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosome... 1976813
Transporter IC50 = 160.0 nM 6.8 Inhibition of norepinephrine uptake at rat brain norepinephrine transporter 18557608
Sodium-dependent serotonin transporter IC50 = 292.0 nM 6.54 Inhibition of 5HT uptake at human SERT expressed in human JAR cells 18557608
Sodium-dependent serotonin transporter IC50 = 320.0 nM 6.5 Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes 1976813
Sodium-dependent serotonin transporter IC50 = 320.0 nM 6.5 Inhibition of 5HT uptake at rat brain SERT 18557608

Literature References

PubMed DOI Target Context # Activities
1976813 10.1021/jm00172a035 Rattus norvegicus 3
18557608 10.1021/jm8002262 Sodium-dependent noradrenaline transporter 2
18557608 10.1021/jm8002262 Sodium-dependent serotonin transporter 2
1976813 10.1021/jm00172a035 Alpha-1A adrenergic receptor 1
1976813 10.1021/jm00172a035 Norepinephrine transporter 1
1976813 10.1021/jm00172a035 Sodium-dependent serotonin transporter 1
1976813 10.1021/jm00172a035 Mus musculus 1
18557608 10.1021/jm8002262 Unchecked 1
18557608 10.1021/jm8002262 Transporter 1
18557608 10.1021/jm8002262 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine