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

CHEMBL136235

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

Basic Information

ChEMBL ID CHEMBL136235
Phase Preclinical
Structure Type MOL
InChI Key QMXMQVFBAZCMSE-UHFFFAOYSA-N
5
Targets
16
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
4.57
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.78
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 C22H26F2N2
MW 356.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.01

Activity Summary

IC50 16 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 IC50 9.15 8.4233 0.7 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 8.72 7.8667 1.9 3
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 8.33 8.125 4.7 2
D(2) dopamine receptor
CHEMBL339
 IC50 8.17 7.3167 6.8 3
Rattus norvegicus
CHEMBL376
 IC50 8.15 6.32 7.1 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor IC50 = 0.71 nM 9.15 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
D(1A) dopamine receptor IC50 = 0.88 nM 9.06 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 1.9 nM 8.72 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
5-hydroxytryptamine receptor 2A IC50 = 3.6 nM 8.44 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
Adrenergic receptor alpha-1 IC50 = 4.7 nM 8.33 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
D(2) dopamine receptor IC50 = 6.8 nM 8.17 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 7.1 nM 8.15 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
D(2) dopamine receptor IC50 = 11.0 nM 7.96 Binding affinity against dopamine receptor D2 7473566
Adrenergic receptor alpha-1 IC50 = 12.0 nM 7.92 Binding affinity against Alpha-1 adrenergic receptor, activity is expressed as I... 7473566
Rattus norvegicus IC50 = 20.0 nM 7.7 In vitro inhibition of [3H]NE uptake in rat occipital lobe (plus temporal cortex... 7473566
D(1A) dopamine receptor IC50 = 88.0 nM 7.06 Binding affinity for dopamine receptor D1, activity is expressed as IC50 values. 7473566
5-hydroxytryptamine receptor 2A IC50 = 360.0 nM 6.44 Binding affinity for 5-hydroxytryptamine 2A receptor, activity is expressed as I... 7473566
D(2) dopamine receptor IC50 = 1500.0 nM 5.82 Binding affinity against dopamine receptor D2 7473566
Rattus norvegicus IC50 = 3700.0 nM 5.43 In vitro inhibition of [3H]5-HT uptake in rat brain (minus pons, medulla oblonga... 7473566
Rattus norvegicus IC50 = 4000.0 nM 5.4 In vitro inhibition of [3H]dopamine uptake in rat corpus striatum homogenates. 7473566
Rattus norvegicus IC50 = 12000.0 nM 4.92 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