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Compound Detail

CHEMBL346168

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CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)n2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346168
Phase Preclinical
Structure Type MOL
InChI Key SJPZXDLVLGJNJW-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.43
ALogP
5
HBA
0
HBD
41.0
PSA (Ų)
0.62
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 C27H40N4O2
MW 452.64
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.19 9.19 0.7 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.77 8.77 1.7 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 7.74 7.74 18.1 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.68 7.68 20.8 1
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 7.12 7.12 75.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.65 nM 9.19 Binding affinity towards dopamine receptor D2 by displacing [3H]spiperone radiol... 1346653
5-hydroxytryptamine receptor 1A Ki = 1.7 nM 8.77 Binding affinity towards 5-hydroxytryptamine 1A receptor by displacing [3H]WB-41... 1346653
Serotonin 1 (5-HT1) receptor Ki = 18.1 nM 7.74 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1 r... 1346653
Adrenergic receptor alpha-1 Ki = 20.8 nM 7.68 The compound was tested for its binding affinity towards Alpha-1 adrenergic rece... 1346653
5-hydroxytryptamine receptor 1B Ki = 75.0 nM 7.12 The compound was tested for its binding affinity towards 5-hydroxytryptamine 1B ... 1346653
Serotonin 2 (5-HT2) receptor Ki = 260.0 nM 6.58 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 3
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