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Compound Detail

CHEMBL347334

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CCc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)n2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347334
Phase Preclinical
Structure Type MOL
InChI Key VAIWZWZRCSJKTP-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
3.42
ALogP
4
HBA
0
HBD
31.7
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 C24H34N4O
MW 394.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

Ki 6 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.17 8.17 6.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.95 7.95 11.3 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 7.56 7.56 27.3 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.52 7.52 30.0 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 7.0 7.0 100.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.45 6.45 355.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 6.7 nM 8.17 Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radiol... 1346653
Adrenergic receptor alpha-1 Ki = 11.3 nM 7.95 The compound was tested for its binding affinity towards Alpha-1 adrenergic rece... 1346653
Serotonin 1 (5-HT1) receptor Ki = 27.3 nM 7.56 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1 r... 1346653
5-hydroxytryptamine receptor 1A Ki = 30.0 nM 7.52 Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-41... 1346653
5-hydroxytryptamine receptor 1B Ki = 100.0 nM 7.0 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B ... 1346653
Serotonin 2 (5-HT2) receptor Ki = 355.0 nM 6.45 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 1
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