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Compound Detail

CHEMBL136722

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CN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136722
Phase Preclinical
Structure Type MOL
InChI Key XUGAKTCCCDRKAF-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

338.5
MW (Da)
4.43
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27FN2
MW 338.47
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.05

Activity Summary

IC50 16 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 8.6 7.9067 2.5 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 8.54 7.6733 2.9 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.36 8.36 4.4 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.92 6.9233 12.0 3
Rattus norvegicus
CHEMBL376
 IC50 7.6 5.8417 25.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 2.5 nM 8.6 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 2.9 nM 8.54 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(1A) dopamine receptor IC50 = 3.0 nM 8.52 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
Adrenergic receptor alpha-1 IC50 = 4.4 nM 8.36 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
5-hydroxytryptamine receptor 2A IC50 = 5.1 nM 8.29 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(2) dopamine receptor IC50 = 12.0 nM 7.92 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 25.0 nM 7.6 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
D(2) dopamine receptor IC50 = 29.0 nM 7.54 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 76.0 nM 7.12 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
D(1A) dopamine receptor IC50 = 250.0 nM 6.6 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 650.0 nM 6.19 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(2) dopamine receptor IC50 = 4900.0 nM 5.31 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 5200.0 nM 5.28 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 5200.0 nM 5.28 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 10000.0 nM 5.0 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 17000.0 nM 4.77 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566

Literature References

PubMed DOI Target Context # Activities
7473566 10.1021/jm00022a004 Rattus norvegicus 8
7473566 10.1021/jm00022a004 D(1A) dopamine receptor 5
7473566 10.1021/jm00022a004 D(2) dopamine receptor 5
7473566 10.1021/jm00022a004 Dopamine receptors; D1 & D2 5
7473566 10.1021/jm00022a004 5-hydroxytryptamine receptor 2A 3
7473566 10.1021/jm00022a004 Adrenergic receptor alpha-1 3
7473566 10.1021/jm00022a004 Mus musculus 2

Data from ChEMBL 36 via Core Engine