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Compound Detail

CHEMBL45491

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CN(C)C1C=CC2(CC1)c1ccccc1CCc1ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45491
Phase Preclinical
Structure Type MOL
InChI Key QPNVVIACYJVUOX-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

337.9
MW (Da)
5.00
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN
MW 337.89
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.50

Activity Summary

Ki 12 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 9.48 8.325 0.3 2
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 9.24 8.38 0.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.7 7.7 2.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.92 7.045 12.0 2
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 7.37 7.2 43.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.26 6.055 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 0.33 nM 9.48 Binding affinity determined in radioreceptor binding assay by using [3H]SCH-2339... 1674541
Serotonin 2 (5-HT2) receptor Ki = 0.57 nM 9.24 The compound was tested for binding affinity against 5-hydroxytryptamine 2 recep... 1674541
D(2) dopamine receptor Ki = 2.0 nM 8.7 The compound was tested for binding affinity against dopamine receptor D2 using ... 1674541
Alpha-1A adrenergic receptor Ki = 12.0 nM 7.92 The compound was tested for binding affinity against Alpha-1 adrenergic receptor... 1674541
Serotonin 2 (5-HT2) receptor Ki = 30.0 nM 7.52 The compound was tested for binding affinity against 5-hydroxytryptamine 2 recep... 1674541
Muscarinic acetylcholine receptor Ki = 43.0 nM 7.37 The compound was tested for binding affinity against muscarinic acetylcholine re... 1674541
D(1A) dopamine receptor Ki = 68.0 nM 7.17 Binding affinity determined in radioreceptor binding assay by using [3H]SCH-2339... 1674541
Muscarinic acetylcholine receptor Ki = 94.0 nM 7.03 The compound was tested for binding affinity against muscarinic acetylcholine re... 1674541
D(2) dopamine receptor Ki = 200.0 nM 6.7 The compound was tested for binding affinity against dopamine receptor D2 using ... 1674541
Sigma non-opioid intracellular receptor 1 Ki = 550.0 nM 6.26 The compound was tested for binding affinity against sigma receptor using DTG as... 1674541
Alpha-1A adrenergic receptor Ki = 680.0 nM 6.17 The compound was tested for binding affinity against Alpha-1 adrenergic receptor... 1674541
Sigma non-opioid intracellular receptor 1 Ki = 1400.0 nM 5.85 The compound was tested for binding affinity against sigma receptor using DTG as... 1674541

Literature References

PubMed DOI Target Context # Activities
1674541 10.1021/jm00109a026 D(2) dopamine receptor 2
1674541 10.1021/jm00109a026 D(1A) dopamine receptor 2
1674541 10.1021/jm00109a026 Alpha-1A adrenergic receptor 2
1674541 10.1021/jm00109a026 Serotonin 2 (5-HT2) receptor 2
1674541 10.1021/jm00109a026 Muscarinic acetylcholine receptor 2
1674541 10.1021/jm00109a026 Sigma non-opioid intracellular receptor 1 2

Data from ChEMBL 36 via Core Engine