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Compound Detail

CHEMBL174649

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CN1CCC(=C2c3cc(C(=O)O)ccc3C=Cn3cccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174649
Phase Preclinical
Structure Type MOL
InChI Key SCWCSJUWIHAFLG-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
3.66
ALogP
3
HBA
1
HBD
45.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O2
MW 320.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.04

Activity Summary

Ki 7 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 5.92 5.92 1200.0 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 5.88 5.88 1320.0 1
Unchecked
CHEMBL612545
 Ki 5.38 5.38 4200.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.01 5.01 9800.0 1
Dopamine receptor
CHEMBL2093868
 Ki 4.64 4.5 23000.0 2
Alpha-2A adrenergic receptor
CHEMBL4744
 Ki 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 1200.0 nM 5.92 Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic bin... 6134835
Serotonin 1 (5-HT1) receptor Ki = 1320.0 nM 5.88 Displacement of [3H]LSD radioligand binding at the serotonin-1 binding site of r... 6134835
Unchecked Ki = 4200.0 nM 5.38 Displacement of [3H]5-HT radioligand binding at the serotonin 1 and 2 binding si... 6134835
Muscarinic acetylcholine receptor Ki = 9800.0 nM 5.01 Displacement of [3H]- QNB binding at the muscarinic-cholinergic binding site of ... 6134835
Dopamine receptor Ki = 23000.0 nM 4.64 Displacement of [3H]- apomorphine radioligand binding at the dopamine binding si... 6134835
Dopamine receptor Ki = 43500.0 nM 4.36 Displacement of [3H]- spiperone radioligand binding at the dopamine binding site... 6134835
Alpha-2A adrenergic receptor Ki = 77000.0 nM 4.11 Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic re... 6134835

Literature References

PubMed DOI Target Context # Activities
6134835 10.1021/jm00361a008 Dopamine receptor 2
6134835 10.1021/jm00361a008 Alpha-1A adrenergic receptor 1
6134835 10.1021/jm00361a008 Alpha-2A adrenergic receptor 1
6134835 10.1021/jm00361a008 Serotonin 1 (5-HT1) receptor 1
6134835 10.1021/jm00361a008 Unchecked 1
6134835 10.1021/jm00361a008 Muscarinic acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine