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Compound Detail

CHEMBL153136

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CCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153136
Phase Preclinical
Structure Type MOL
InChI Key CERMMWURJWEJSR-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.04
ALogP
5
HBA
0
HBD
41.0
PSA (Ų)
0.62
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 C26H38N4O2
MW 438.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

Ki 6 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.96 8.96 1.1 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.74 8.74 1.8 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.76 7.76 17.4 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 7.53 7.53 29.3 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 7.35 7.35 45.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.57 6.57 267.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.1 nM 8.96 Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radiol... 1346653
5-hydroxytryptamine receptor 1A Ki = 1.8 nM 8.74 Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-41... 1346653
Adrenergic receptor alpha-1 Ki = 17.4 nM 7.76 The compound was tested for its binding affinity towards Alpha-1 adrenergic rece... 1346653
Serotonin 1 (5-HT1) receptor Ki = 29.3 nM 7.53 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1 r... 1346653
5-hydroxytryptamine receptor 1B Ki = 45.0 nM 7.35 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B ... 1346653
Serotonin 2 (5-HT2) receptor Ki = 267.0 nM 6.57 The compound was tested for its binding affinity towards 5-hydroxytryptamine 2 r... 1346653

Literature References

PubMed DOI Target Context # Activities
1346653 10.1021/jm00081a018 Rattus norvegicus 2
1346653 10.1021/jm00081a018 D(2) dopamine receptor 1
1346653 10.1021/jm00081a018 Serotonin 1 (5-HT1) receptor 1
1346653 10.1021/jm00081a018 5-hydroxytryptamine receptor 1A 1
1346653 10.1021/jm00081a018 5-hydroxytryptamine receptor 1B 1
1346653 10.1021/jm00081a018 Serotonin 2 (5-HT2) receptor 1
1346653 10.1021/jm00081a018 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine