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Compound Detail

CHEMBL148055

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COc1cccc2c1CCC=C2CCCN1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL148055
Phase Preclinical
Structure Type MOL
InChI Key XOBUAHLUTFRWNA-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.63
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.75
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 C24H30N2O
MW 362.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.48

Activity Summary

IC50 9 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.74 7.74 18.3 2
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.31 7.31 49.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 7.26 7.26 54.4 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 6.69 6.69 204.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 6.69 6.69 204.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.52 6.52 303.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 18.3 nM 7.74 In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor ... 7699710
5-hydroxytryptamine receptor 1A IC50 = 18.3 nM 7.74 Binding affinity towards rat 5-hydroxytryptamine 1A receptor was evaluated using... 8960552
Adrenergic receptor alpha-1 IC50 = 49.0 nM 7.31 In vitro binding affinity measured on alpha-1 adrenergic receptor using [3H]praz... 7699710
Adrenergic receptor alpha-1 IC50 = 49.0 nM 7.31 Binding affinity towards rat Alpha-1 adrenergic receptor was evaluated using [3H... 8960552
Sigma non-opioid intracellular receptor 1 IC50 = 54.4 nM 7.26 In vitro binding affinity measured on sigma opioid receptor using [3H]DTG as rad... 7699710
Serotonin 2 (5-HT2) receptor IC50 = 204.0 nM 6.69 In vitro binding affinity measured on serotonin 5-hydroxytryptamine 2 receptor u... 7699710
5-hydroxytryptamine receptor 2A IC50 = 204.0 nM 6.69 Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using... 8960552
D(2) dopamine receptor IC50 = 303.0 nM 6.52 In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperido... 7699710
D(2) dopamine receptor IC50 = 303.0 nM 6.52 Binding affinity towards rat Dopamine receptor D2 was evaluated using [3H]- spir... 8960552

Literature References

PubMed DOI Target Context # Activities
7699710 10.1021/jm00006a013 Unchecked 2
8960552 10.1021/jm9604538 Adrenergic receptor alpha-1 2
8960552 10.1021/jm9604538 Unchecked 2
7699710 10.1021/jm00006a013 5-hydroxytryptamine receptor 1A 1
7699710 10.1021/jm00006a013 Serotonin 2 (5-HT2) receptor 1
7699710 10.1021/jm00006a013 D(2) dopamine receptor 1
7699710 10.1021/jm00006a013 Adrenergic receptor alpha-1 1
7699710 10.1021/jm00006a013 Sigma non-opioid intracellular receptor 1 1
7699710 10.1021/jm00006a013 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
8960552 10.1021/jm9604538 5-hydroxytryptamine receptor 1A 1
8960552 10.1021/jm9604538 5-hydroxytryptamine receptor 2A 1
8960552 10.1021/jm9604538 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine