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Compound Detail

CHEMBL382243

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

Basic Information

ChEMBL ID CHEMBL382243
Phase Preclinical
Structure Type MOL
InChI Key YUIBGCSVGUWIHQ-UHFFFAOYSA-L
Parent Compound CHEMBL1184988
Active Moiety CHEMBL1184988
4
Targets
35
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
4.42
ALogP
2
HBA
0
HBD
9.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34I2N4
MW 656.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.05

Activity Summary

Ki 31 meas. best 6.48
EC50 2 meas. best 6.64
IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.64 5.795 229.1 2
Acetylcholine receptor
CHEMBL2096975
 Ki 6.48 6.48 331.1 1
Unchecked
CHEMBL612545
 Ki 6.37 5.3121 426.6 24
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.9 5.62 1258.9 6
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 = 229.09 nM 6.64 Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer 16387499
Acetylcholine receptor Ki = 331.13 nM 6.48 Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californ... 16387499
Unchecked Ki = 430.0 nM 6.37 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S148A mutant /... 17722904
Unchecked Ki = 426.58 nM 6.37 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S148A mutant /... 17722904
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR W55A mutant /5... 17722904
Unchecked Ki = 1148.15 nM 5.94 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR W55A mutant /5... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1258.93 nM 5.9 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1300.0 nM 5.89 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Unchecked Ki = 2400.0 nM 5.62 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2400.0 nM 5.62 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Unchecked Ki = 2454.71 nM 5.61 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR W55Y mutant/5HT... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2511.89 nM 5.6 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4420.0 nM 5.36 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4466.84 nM 5.35 Displacement of [3H]methyllycaconitine from chimeric alpha7nAChR/5HT3A in tsA201... 17722904
Unchecked Ki = 5100.0 nM 5.29 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5... 17722904
Unchecked Ki = 5128.61 nM 5.29 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR Y168A mutant/5... 17722904
Unchecked Ki = 5200.0 nM 5.28 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /... 17722904
Unchecked Ki = 5248.07 nM 5.28 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR K145R mutant /... 17722904
Unchecked Ki = 6000.0 nM 5.22 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5... 17722904
Unchecked Ki = 6025.6 nM 5.22 Displacement of [3H]methyllycaconitine from chimeric alpha-7nAChR S150A mutant/5... 17722904

Literature References

PubMed DOI Target Context # Activities
17722904 10.1021/jm070574f Unchecked 31
17722904 10.1021/jm070574f Neuronal acetylcholine receptor subunit alpha-7 8
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 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