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Compound Detail

CHEMBL540359

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CC(C)OC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]2CCC[N+](C)(Cc3cccc(O)c3)C2)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540359
Phase Preclinical
Structure Type MOL
InChI Key LJDOMRHCUJTSAI-ZBBHSQCGSA-N
Parent Compound CHEMBL448870
Active Moiety CHEMBL448870
7
Targets
15
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

589.7
MW (Da)
4.32
ALogP
6
HBA
5
HBD
137.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H41IN4O6
MW 716.62
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.40

Activity Summary

Kd 7 meas. best 9.9
IC50 5 meas. best 6.1
Ki 3 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 9.9 8.85 0.1 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 9.9 9.2 0.1 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.5 9.5 0.3 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.0 9.0 1.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.5 8.5 3.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.5 7.5 31.6 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 794.3 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.6 5.6 2511.9 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.4 5.4 3981.1 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Kd = 0.1259 nM 9.9 Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in C... 18680280
Muscarinic acetylcholine receptor M1 Kd = 0.1259 nM 9.9 Antagonist activity at human muscarinic acetylcholine M1 receptor expressed in C... 18680280
Muscarinic acetylcholine receptor M3 Kd = 0.1259 nM 9.9 Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO... 18818072
Muscarinic acetylcholine receptor M1 Ki = 0.3162 nM 9.5 Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M1 ... 18680280
Muscarinic acetylcholine receptor M2 Kd = 1.0 nM 9.0 Antagonist activity at human muscarinic acetylcholine M2 receptor expressed in C... 18680280
Muscarinic acetylcholine receptor M2 Kd = 1.0 nM 9.0 Antagonist activity at human recombinant muscarinic M2 receptor expressed in CHO... 18818072
Muscarinic acetylcholine receptor M2 Ki = 3.162 nM 8.5 Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M2 ... 18680280
Muscarinic acetylcholine receptor M3 Kd = 15.85 nM 7.8 Antagonist activity at human muscarinic acetylcholine M3 receptor expressed in C... 18680280
Muscarinic acetylcholine receptor M1 Kd = 15.85 nM 7.8 Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO... 18818072
Muscarinic acetylcholine receptor M3 Ki = 31.62 nM 7.5 Displacement of [3H]N-methyl Scopolamine from human muscarinic acetylcholine M3 ... 18680280
Unchecked IC50 = 794.33 nM 6.1 Antagonist activity at alpha1 nicotinic acetylcholine receptor 18680280
Unchecked IC50 = 794.33 nM 6.1 Antagonist activity at alpha3 nicotinic acetylcholine receptor 18680280
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2511.89 nM 5.6 Inhibition of human ERG 18680280
Cytochrome P450 2D6 IC50 = 3981.07 nM 5.4 Inhibition of CYP2D6 18680280
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of CYP3A4 18680280

Literature References

PubMed DOI Target Context # Activities
18680280 10.1021/jm800634k Unchecked 8
18680280 10.1021/jm800634k Muscarinic acetylcholine receptor M3 4
18680280 10.1021/jm800634k Rattus norvegicus 3
18680280 10.1021/jm800634k Mus musculus 3
18680280 10.1021/jm800634k Muscarinic acetylcholine receptor M1 2
18680280 10.1021/jm800634k Muscarinic acetylcholine receptor M2 2
18818072 10.1016/j.bmcl.2008.09.020 Muscarinic acetylcholine receptors; M2 & M3 1
18818072 10.1016/j.bmcl.2008.09.020 Muscarinic acetylcholine receptor M1 and M3 1
18818072 10.1016/j.bmcl.2008.09.020 Muscarinic acetylcholine receptor M3 1
18818072 10.1016/j.bmcl.2008.09.020 Muscarinic acetylcholine receptor M1 1
18818072 10.1016/j.bmcl.2008.09.020 Muscarinic acetylcholine receptor M2 1
18818072 10.1016/j.bmcl.2008.09.020 ADMET 1
18680280 10.1021/jm800634k Voltage-gated inwardly rectifying potassium channel KCNH2 1
18680280 10.1021/jm800634k Cytochrome P450 2C9 1
18680280 10.1021/jm800634k Cytochrome P450 2C19 1
18680280 10.1021/jm800634k Cytochrome P450 1A2 1
18680280 10.1021/jm800634k Cytochrome P450 3A4 1
18680280 10.1021/jm800634k Cytochrome P450 2D6 1
18680280 10.1021/jm800634k ADMET 1
18680280 10.1021/jm800634k Muscarinic acetylcholine receptor M1 and M3 1

Data from ChEMBL 36 via Core Engine