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Compound Detail

CHEMBL136630

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CN1CCN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136630
Phase Preclinical
Structure Type MOL
InChI Key PUQPKVFFZKBJLD-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

372.9
MW (Da)
5.08
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.72
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClFN2
MW 372.92
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.20

Activity Summary

IC50 14 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 9.17 8.09 0.7 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 8.96 8.82 1.1 2
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.41 8.36 3.9 2
D(2) dopamine receptor
CHEMBL339
 IC50 8.3 7.95 5.0 2
Rattus norvegicus
CHEMBL376
 IC50 7.8 6.16 16.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 0.68 nM 9.17 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 1.1 nM 8.96 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(1A) dopamine receptor IC50 = 1.3 nM 8.89 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 2.1 nM 8.68 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
Adrenergic receptor alpha-1 IC50 = 3.9 nM 8.41 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
Adrenergic receptor alpha-1 IC50 = 4.9 nM 8.31 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
D(2) dopamine receptor IC50 = 5.0 nM 8.3 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 16.0 nM 7.8 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
D(2) dopamine receptor IC50 = 25.0 nM 7.6 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 68.0 nM 7.17 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
D(1A) dopamine receptor IC50 = 620.0 nM 6.21 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
Rattus norvegicus IC50 = 3200.0 nM 5.5 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 6500.0 nM 5.19 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
Rattus norvegicus IC50 = 7200.0 nM 5.14 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 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 4
7473566 10.1021/jm00022a004 5-hydroxytryptamine receptor 2A 2
7473566 10.1021/jm00022a004 Adrenergic receptor alpha-1 2
7473566 10.1021/jm00022a004 Mus musculus 2

Data from ChEMBL 36 via Core Engine