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Compound Detail

CHEMBL300647

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CN(C)C1C=CC2(CC1)c1ccccc1C=Cc1ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300647
Phase Preclinical
Structure Type MOL
InChI Key FZXSXMYFIZKXPT-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

335.9
MW (Da)
5.39
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.63
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 C22H22ClN
MW 335.88
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.54

Activity Summary

Ki 12 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 9.52 9.015 0.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.18 8.685 0.7 2
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 9.0 8.945 1.0 2
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 8.37 8.255 4.3 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.44 7.325 36.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.1 5.95 800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 0.3 nM 9.52 Binding affinity determined in radioreceptor binding assay by using [3H]SCH-2339... 1674541
D(2) dopamine receptor Ki = 0.66 nM 9.18 The compound was tested for binding affinity against dopamine receptor D2 using ... 1674541
Serotonin 2 (5-HT2) receptor Ki = 1.0 nM 9.0 The compound was tested for binding affinity against 5-hydroxytryptamine 2 recep... 1674541
Serotonin 2 (5-HT2) receptor Ki = 1.3 nM 8.89 The compound was tested for binding affinity against 5-hydroxytryptamine 2 recep... 1674541
D(1A) dopamine receptor Ki = 3.1 nM 8.51 The compound was tested for binding affinity against Dopamine receptor D1 using ... 1674541
Muscarinic acetylcholine receptor Ki = 4.3 nM 8.37 The compound was tested for binding affinity against muscarinic acetylcholine re... 1674541
D(2) dopamine receptor Ki = 6.5 nM 8.19 The compound was tested for binding affinity against Dopamine receptor D2 using ... 1674541
Muscarinic acetylcholine receptor Ki = 7.2 nM 8.14 The compound was tested for binding affinity against Muscarinic acetylcholine re... 1674541
Alpha-1A adrenergic receptor Ki = 36.0 nM 7.44 The compound was tested for binding affinity against Alpha-1 adrenergic receptor... 1674541
Alpha-1A adrenergic receptor Ki = 61.0 nM 7.21 The compound was tested for binding affinity against Alpha-1 adrenergic receptor... 1674541
Sigma non-opioid intracellular receptor 1 Ki = 800.0 nM 6.1 The compound was tested for binding affinity against Sigma opioid receptor using... 1674541
Sigma non-opioid intracellular receptor 1 Ki = 1600.0 nM 5.8 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