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Compound Detail

CHEMBL368357

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CN1CCC(=C2c3cc(Cl)ccc3CCn3cccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368357
Phase Preclinical
Structure Type MOL
InChI Key OAVSSHHXIPFXGN-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

312.8
MW (Da)
4.23
ALogP
2
HBA
0
HBD
8.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN2
MW 312.84
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.53

Activity Summary

Ki 7 meas. best 8.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 8.09 8.09 8.2 1
Dopamine receptor
CHEMBL2093868
 Ki 7.96 7.83 11.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 7.32 7.32 48.0 1
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 7.1 7.1 80.0 1
Alpha-2A adrenergic receptor
CHEMBL4744
 Ki 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 Ki 5.71 5.71 1940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 1 (5-HT1) receptor Ki = 8.2 nM 8.09 Displacement of [3H]LSD radioligand binding at the serotonin-1 binding site of r... 6134835
Dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]- apomorphine radioligand binding at the dopamine binding si... 6134835
Dopamine receptor Ki = 20.0 nM 7.7 Displacement of [3H]- spiperone radioligand binding at the dopamine binding site... 6134835
Muscarinic acetylcholine receptor Ki = 48.0 nM 7.32 Displacement of [3H]- QNB binding at the muscarinic-cholinergic binding site of ... 6134835
Alpha-1A adrenergic receptor Ki = 80.0 nM 7.1 Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic bin... 6134835
Alpha-2A adrenergic receptor Ki = 600.0 nM 6.22 Displacement of [3H]- clonidine radioligand binding at the alpha-2 adrenergic re... 6134835
Unchecked Ki = 1940.0 nM 5.71 Displacement of [3H]5-HT radioligand binding at the serotonin 1 and 2 binding si... 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