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Compound Detail

CHEMBL101055

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COc1cccc(C(CN(C)C)C2(O)CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101055
Phase Preclinical
Structure Type MOL
InChI Key XLJMMCKWKGQCNY-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
3.04
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.90
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 C17H27NO2
MW 277.41
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.02

Activity Summary

IC50 7 meas. best 7.06
Ki 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.06 7.06 88.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 IC50 6.82 6.82 150.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.72 6.72 190.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.68 6.68 208.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.5 6.5 316.0 1
Norepinephrine transporter
CHEMBL304
 IC50 6.21 6.21 620.0 1
Transporter
CHEMBL6184
 IC50 6.21 6.21 620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 88.0 nM 7.06 Inhibition of 5HT uptake at human SERT expressed in human JAR cells 18557608
Alpha-1A adrenergic receptor IC50 = 150.0 nM 6.82 Inhibition of binding of [3H]imipramine to imipramine receptor in rat brain 1976813
Sodium-dependent serotonin transporter IC50 = 190.0 nM 6.72 Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes 1976813
Sodium-dependent serotonin transporter IC50 = 190.0 nM 6.72 Inhibition of 5HT uptake at rat brain SERT 18557608
Sodium-dependent noradrenaline transporter IC50 = 208.0 nM 6.68 Inhibition of norepinephrine uptake at human norepinephrine transporter expresse... 18557608
Sodium-dependent noradrenaline transporter Ki = 316.0 nM 6.5 Displacement of [3H]nisoxetine from human norepinephrine transporter expressed i... 18557608
Norepinephrine transporter IC50 = 620.0 nM 6.21 Inhibition of uptake of tritiated norepinephrine (NE) into rat brain synaptosome... 1976813
Transporter IC50 = 620.0 nM 6.21 Inhibition of norepinephrine uptake at rat brain norepinephrine transporter 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