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Compound Detail

CHEMBL275045

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CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275045
Phase Preclinical
Structure Type MOL
InChI Key AQMSXOSMVXZSPU-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
4.31
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.67
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 C26H35N3O2
MW 421.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

Ki 7 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.15 9.15 0.7 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.23 8.23 5.9 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.64 7.64 23.0 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.7 nM 9.15 Binding affinity towards alpha-1 adrenergic receptor using [3H]prazosin as radio... 7473548
Adrenergic receptor alpha-1 Ki = 0.7 nM 9.15 Binding affinity towards alpha-1 adrenergic receptors in rat brain synaptosomal ... 7909336
5-hydroxytryptamine receptor 1A Ki = 5.9 nM 8.23 Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101. 7473548
5-hydroxytryptamine receptor 1A Ki = 5.9 nM 8.23 Binding affinity towards 5-hydroxytryptamine 1A receptor of rat brain synaptosom... 7909336
D(2) dopamine receptor Ki = 23.0 nM 7.64 Affinity against the dopamine receptor D2 using [3H]spiperinone. 7473548
D(2) dopamine receptor Ki = 23.0 nM 7.64 Binding affinity towards dopamine D2 receptors in rat brain synaptosomal prepara... 7909336
Adrenergic receptor alpha-2 Ki = 1000.0 nM 6.0 Binding affinity towards alpha-2 adrenergic receptors in rat brain synaptosomal ... 7909336

Literature References

PubMed DOI Target Context # Activities
7473548 10.1021/jm00021a010 Rattus norvegicus 2
7473548 10.1021/jm00021a010 D(2) dopamine receptor 1
7473548 10.1021/jm00021a010 5-hydroxytryptamine receptor 1A 1
7473548 10.1021/jm00021a010 Adrenergic receptor alpha-1 1
7909336 10.1021/jm00034a003 D(2) dopamine receptor 1
7909336 10.1021/jm00034a003 5-hydroxytryptamine receptor 1A 1
7909336 10.1021/jm00034a003 Adrenergic receptor alpha-1 1
7909336 10.1021/jm00034a003 Adrenergic receptor alpha-2 1
7909336 10.1021/jm00034a003 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine