Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL137960

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137960
Phase Preclinical
Structure Type MOL
InChI Key BYPMJBXPNZMNQD-UHFFFAOYSA-N
5
Targets
17
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

354.9
MW (Da)
4.94
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClN2
MW 354.93
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.08

Activity Summary

IC50 17 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 8.96 8.5267 1.1 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 8.49 8.0067 3.2 3
Rattus norvegicus
CHEMBL376
 IC50 8.12 6.4267 7.5 6
D(2) dopamine receptor
CHEMBL339
 IC50 8.02 7.4333 9.5 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.0 7.82 10.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 1.1 nM 8.96 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(1A) dopamine receptor IC50 = 1.6 nM 8.8 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 3.2 nM 8.49 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
5-hydroxytryptamine receptor 2A IC50 = 4.4 nM 8.36 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
Rattus norvegicus IC50 = 7.5 nM 8.12 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
D(2) dopamine receptor IC50 = 9.5 nM 8.02 Binding affinity against dopamine receptor D2 7473566
Adrenergic receptor alpha-1 IC50 = 10.0 nM 8.0 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
D(1A) dopamine receptor IC50 = 15.0 nM 7.82 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(2) dopamine receptor IC50 = 20.0 nM 7.7 Binding affinity against dopamine receptor D2 7473566
Adrenergic receptor alpha-1 IC50 = 23.0 nM 7.64 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
Rattus norvegicus IC50 = 26.0 nM 7.58 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
5-hydroxytryptamine receptor 2A IC50 = 68.0 nM 7.17 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(2) dopamine receptor IC50 = 260.0 nM 6.58 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 390.0 nM 6.41 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 1700.0 nM 5.77 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
Rattus norvegicus IC50 = 4000.0 nM 5.4 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 5300.0 nM 5.28 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 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