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Compound Detail

CHEMBL108241

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COc1ccccc1N1CCN(CCNC2CCCc3c(OC)cccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108241
Phase Preclinical
Structure Type MOL
InChI Key FVDGLILSFMGSJG-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

395.6
MW (Da)
3.49
ALogP
5
HBA
1
HBD
37.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N3O2
MW 395.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.98

Activity Summary

IC50 13 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.15 8.1233 7.0 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.83 6.7167 149.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 6.82 6.82 151.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 IC50 6.55 6.55 280.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.42 6.35 380.0 3
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 5.59 5.535 2580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 7.01 nM 8.15 In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor ... 7699710
5-hydroxytryptamine receptor 1A IC50 = 7.7 nM 8.11 Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus memb... 8759642
5-hydroxytryptamine receptor 1A IC50 = 7.7 nM 8.11 In vitro inhibition of [3H]8-OH-DPAT binding to rat 5-HT 1a receptors. 9986719
Adrenergic receptor alpha-1 IC50 = 149.0 nM 6.83 In vitro binding affinity measured on alpha-1 adrenergic receptor using [3H]praz... 7699710
Sigma non-opioid intracellular receptor 1 IC50 = 151.0 nM 6.82 In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as rad... 7699710
Adrenergic receptor alpha-1 IC50 = 220.0 nM 6.66 Binding affinity against Alpha-1 adrenergic receptor in rat brain membrane using... 8759642
Adrenergic receptor alpha-1 IC50 = 220.0 nM 6.66 In vitro inhibition of [3H]prazosin binding to rat alpha-1 adrenergic receptors. 9986719
Adrenergic receptor alpha-2 IC50 = 280.0 nM 6.55 Binding affinity against Alpha-2 adrenergic receptor in rat brain membrane using... 8759642
D(2) dopamine receptor IC50 = 380.0 nM 6.42 Compound was evaluated for their affinity against Dopamine receptor D2 by displa... 8759642
D(2) dopamine receptor IC50 = 380.0 nM 6.42 In vitro inhibition of [3H]spiroperidol binding to rat Dopamine D2 receptors. 9986719
D(2) dopamine receptor IC50 = 618.0 nM 6.21 In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperido... 7699710
Serotonin 2 (5-HT2) receptor IC50 = 2580.0 nM 5.59 Binding affinity against 5-hydroxytryptamine 2 receptor in rat brain using [3H]k... 8759642
Serotonin 2 (5-HT2) receptor IC50 = 3340.0 nM 5.48 In vitro binding affinity measured on serotonin 5-hydroxytryptamine 2 receptor u... 7699710

Literature References

PubMed DOI Target Context # Activities
8759642 10.1021/jm960087s Unchecked 3
7699710 10.1021/jm00006a013 Unchecked 2
9986719 10.1021/jm980420n Unchecked 2
9986719 10.1021/jm980420n Adrenergic receptor alpha-1 1
7699710 10.1021/jm00006a013 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
7699710 10.1021/jm00006a013 Sigma non-opioid intracellular receptor 1 1
7699710 10.1021/jm00006a013 Adrenergic receptor alpha-1 1
7699710 10.1021/jm00006a013 D(2) dopamine receptor 1
7699710 10.1021/jm00006a013 Serotonin 2 (5-HT2) receptor 1
7699710 10.1021/jm00006a013 5-hydroxytryptamine receptor 1A 1
8759642 10.1021/jm960087s 5-hydroxytryptamine receptor 1A 1
9986719 10.1021/jm980420n D(2) dopamine receptor 1
9986719 10.1021/jm980420n 5-hydroxytryptamine receptor 1A 1
8759642 10.1021/jm960087s Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-2 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s D(2) dopamine receptor 1
8759642 10.1021/jm960087s Serotonin 2 (5-HT2) receptor 1

Data from ChEMBL 36 via Core Engine