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Compound Detail

CHEMBL3612358

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CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612358
Phase Preclinical
Structure Type MOL
InChI Key RMUPCYORZHHTBX-ZAPAOSNUSA-N
Parent Compound CHEMBL3614081
Active Moiety CHEMBL3614081
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
3.60
ALogP
4
HBA
2
HBD
48.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36BrN3O2
MW 490.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.59

Activity Summary

Ki 5 meas. best 7.37
IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.37 7.37 43.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.92 6.92 120.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 6.7 6.7 200.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.64 5.64 2270.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.64 2300.0 1
Neuronal acetylcholine receptor subunit alpha-6/beta-3
CHEMBL3883329
 Ki 5.36 5.36 4400.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 43.0 nM 7.37 Displacement of [3H]raclopride from dopamine D3 receptor (unknown origin) expres... 26164842
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat s... 26164842
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 200.0 nM 6.7 Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assesse... 26164842
Unchecked IC50 = 2300.0 nM 5.64 Antagonist activity at nAChR in Sprague-Dawley rat striatal slices assessed as i... 26164842
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2270.0 nM 5.64 Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Spra... 26164842
Neuronal acetylcholine receptor subunit alpha-6/beta-3 Ki = 4400.0 nM 5.36 Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Spra... 26164842
Neuronal acetylcholine receptor subunit alpha-7 Ki = 11000.0 nM 4.96 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat... 26164842

Literature References

PubMed DOI Target Context # Activities
26164842 10.1016/j.ejmech.2015.06.039 Neuronal acetylcholine receptor; alpha4/beta2 6
26164842 10.1016/j.ejmech.2015.06.039 D(2) dopamine receptor 2
26164842 10.1016/j.ejmech.2015.06.039 Neuronal acetylcholine receptor subunit alpha-6/beta-3 2
26164842 10.1016/j.ejmech.2015.06.039 Unchecked 2
26164842 10.1016/j.ejmech.2015.06.039 Neuronal acetylcholine receptor subunit alpha-7 1
26164842 10.1016/j.ejmech.2015.06.039 D(3) dopamine receptor 1
26164842 10.1016/j.ejmech.2015.06.039 Mitogen-activated protein kinase; ERK1/ERK2 1

Data from ChEMBL 36 via Core Engine