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Compound Detail

CHEMBL206666

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C=CC[N+](C)(C)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)CC=C)c3ccccc3n1C2.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206666
Phase Preclinical
Structure Type MOL
InChI Key OSQNMWDGHFIAOM-UHFFFAOYSA-L
Parent Compound CHEMBL1182020
Active Moiety CHEMBL1182020
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

454.7
MW (Da)
5.53
ALogP
2
HBA
0
HBD
9.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H38Br2N4
MW 614.47
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.04

Activity Summary

Ki 5 meas. best 6.26
EC50 2 meas. best 6.96
IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.96 6.3 109.7 2
Acetylcholine receptor
CHEMBL2096975
 Ki 6.26 6.26 549.5 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.54 5.45 2900.0 4
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 4.52 4.26 30000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 EC50 = 109.65 nM 6.96 Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer 16387499
Acetylcholine receptor Ki = 549.54 nM 6.26 Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californ... 16387499
Muscarinic acetylcholine receptor M2 EC50 = 2290.87 nM 5.64 Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in hepes buffer 16387499
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2900.0 nM 5.54 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3162.28 nM 5.5 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 3981.07 nM 5.4 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4400.0 nM 5.36 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 30000.0 nM 4.52 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 100000.0 nM 4.0 Antagonist activity at human alpha-7 nAChR in tsA201 cells coexpressed with Ric3... 17722904

Literature References

PubMed DOI Target Context # Activities
17722904 10.1021/jm070574f Neuronal acetylcholine receptor subunit alpha-7 6
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha3/beta4 4
17722904 10.1021/jm070574f 5-hydroxytryptamine receptor 3A 4
16387499 10.1016/j.bmcl.2005.12.030 Muscarinic acetylcholine receptor M2 2
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta2 2
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta4 2
17722904 10.1021/jm070574f Unchecked 2
17722904 10.1021/jm070574f Glycine receptor subunit alpha-1 2
16387499 10.1016/j.bmcl.2005.12.030 Acetylcholine receptor 1
16387499 10.1016/j.bmcl.2005.12.030 Unchecked 1

Data from ChEMBL 36 via Core Engine