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Compound Detail

CHEMBL283606

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CCCN(CCC)C1COc2cccc(OC)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL283606
Phase Preclinical
Structure Type MOL
InChI Key GOWYIQOIWRLZLO-UHFFFAOYSA-N
8
Targets
25
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

263.4
MW (Da)
3.12
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25NO2
MW 263.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.32

Activity Summary

IC50 24 meas. best 9.0
Ki 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 9.0 8.275 1.0 4
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.0 8.0 10.0 1
D(2) dopamine receptor
CHEMBL3998
 IC50 7.3 7.0325 50.0 4
5-hydroxytryptamine receptor 1B
CHEMBL3459
 IC50 6.29 5.4225 510.0 4
Alpha-2A adrenergic receptor
CHEMBL4744
 IC50 6.11 5.5167 780.0 3
Alpha-1A adrenergic receptor
CHEMBL4892
 IC50 5.64 5.0667 2300.0 3
5-hydroxytryptamine receptor 2A
CHEMBL3446
 IC50 5.4 4.8767 4000.0 3
Unchecked
CHEMBL612545
 IC50 4.22 4.22 60000.0 1
D(1A) dopamine receptor
CHEMBL2967
 IC50 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 1.0 nM 9.0 Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... 7912735
5-hydroxytryptamine receptor 1A IC50 = 2.0 nM 8.7 Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... 7912735
5-hydroxytryptamine receptor 1A Ki = 10.0 nM 8.0 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
5-hydroxytryptamine receptor 1A IC50 = 20.0 nM 7.7 Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippoca... 7912735
5-hydroxytryptamine receptor 1A IC50 = 20.0 nM 7.7 Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes... 8863806
D(2) dopamine receptor IC50 = 50.0 nM 7.3 Displacement of [3H]SDZ-205-501 from Dopamine receptor D2 in calf caudate nucleu... 8863806
D(2) dopamine receptor IC50 = 50.0 nM 7.3 Binding affinity against D2 receptor in calf caudate nucleus 7912735
D(2) dopamine receptor IC50 = 140.0 nM 6.85 Binding affinity against D2 receptor in calf caudate nucleus 7912735
D(2) dopamine receptor IC50 = 210.0 nM 6.68 Binding affinity against D2 receptor in calf caudate nucleus 7912735
5-hydroxytryptamine receptor 1B IC50 = 510.0 nM 6.29 Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and... 7912735
Alpha-2A adrenergic receptor IC50 = 780.0 nM 6.11 Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 1B IC50 = 1000.0 nM 6.0 Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and... 7912735
Alpha-1A adrenergic receptor IC50 = 2300.0 nM 5.64 Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex 7912735
Alpha-1A adrenergic receptor IC50 = 3500.0 nM 5.46 Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 2A IC50 = 4000.0 nM 5.4 Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex 7912735
Alpha-2A adrenergic receptor IC50 = 4000.0 nM 5.4 Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex 7912735
Alpha-2A adrenergic receptor IC50 = 9100.0 nM 5.04 Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 2A IC50 = 9700.0 nM 5.01 Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex 7912735
5-hydroxytryptamine receptor 1B IC50 = 20000.0 nM 4.7 Binding affinity to 5-HT1B receptors using rat cortex+striatum + globus pallidus... 8863806
5-hydroxytryptamine receptor 1B IC50 = 20000.0 nM 4.7 Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and... 7912735

Literature References

PubMed DOI Target Context # Activities
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 1A 3
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 1B 3
7912735 10.1021/jm00038a007 5-hydroxytryptamine receptor 2A 3
7912735 10.1021/jm00038a007 D(1A) dopamine receptor 3
7912735 10.1021/jm00038a007 D(2) dopamine receptor 3
7912735 10.1021/jm00038a007 Alpha-1A adrenergic receptor 3
7912735 10.1021/jm00038a007 Alpha-2A adrenergic receptor 3
8863806 10.1021/jm950861w 5-hydroxytryptamine receptor 1A 1
8863806 10.1021/jm950861w 5-hydroxytryptamine receptor 1B 1
8863806 10.1021/jm950861w Unchecked 1
8863806 10.1021/jm950861w D(1A) dopamine receptor 1
8863806 10.1021/jm950861w D(2) dopamine receptor 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine