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Compound Detail

CHEMBL107486

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COc1ccccc1N1CCN(CCCNC2CCCc3c(OC)cccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107486
Phase Preclinical
Structure Type MOL
InChI Key JQDKIHJGQVYOCG-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
3.88
ALogP
5
HBA
1
HBD
37.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O2
MW 409.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.93

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.0 8.0 10.0 2
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.34 6.34 458.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.05 6.05 881.0 2
D(2) dopamine receptor
CHEMBL339
 IC50 5.97 5.97 1060.0 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 10.0 nM 8.0 Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus memb... 8759642
5-hydroxytryptamine receptor 1A IC50 = 10.0 nM 8.0 In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors. 9986719
Adrenergic receptor alpha-2 IC50 = 458.0 nM 6.34 Binding affinity against Alpha-2 adrenergic receptor in rat brain membrane using... 8759642
Adrenergic receptor alpha-1 IC50 = 881.0 nM 6.05 Binding affinity against Alpha-1 adrenergic receptor in rat brain membrane using... 8759642
Adrenergic receptor alpha-1 IC50 = 881.0 nM 6.05 In vitro inhibition of [3H]prazosin binding to rat alpha-1 adrenergic receptors. 9986719
D(2) dopamine receptor IC50 = 1060.0 nM 5.97 Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H... 8759642
D(2) dopamine receptor IC50 = 1060.0 nM 5.97 In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors. 9986719
Serotonin 2 (5-HT2) receptor IC50 = 3300.0 nM 5.48 Binding affinity against 5-hydroxytryptamine 2 receptor in rat brain using [3H]k... 8759642

Literature References

PubMed DOI Target Context # Activities
8759642 10.1021/jm960087s Unchecked 3
9986719 10.1021/jm980420n Unchecked 2
8759642 10.1021/jm960087s 5-hydroxytryptamine receptor 1A 1
8759642 10.1021/jm960087s Serotonin 2 (5-HT2) receptor 1
8759642 10.1021/jm960087s D(2) dopamine receptor 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-2 1
8759642 10.1021/jm960087s Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
9986719 10.1021/jm980420n 5-hydroxytryptamine receptor 1A 1
9986719 10.1021/jm980420n D(2) dopamine receptor 1
9986719 10.1021/jm980420n Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine