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Compound Detail

CHEMBL2042404

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C[N+](C)(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042404
Phase Preclinical
Structure Type MOL
InChI Key BKINEQWDKRMUEM-UHFFFAOYSA-M
Parent Compound CHEMBL2079021
Active Moiety CHEMBL2079021
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.05
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.81
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 C20H26INO2
MW 439.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.53

Activity Summary

Ki 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.1 9.1 0.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.58 8.58 2.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.44 8.44 3.6 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.36 8.36 4.4 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.24 8.24 5.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 0.7943 nM 9.1 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 22243489
Muscarinic acetylcholine receptor M4 Ki = 2.63 nM 8.58 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 22243489
Muscarinic acetylcholine receptor M3 Ki = 3.631 nM 8.44 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 22243489
Muscarinic acetylcholine receptor M5 Ki = 4.365 nM 8.36 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 22243489
Muscarinic acetylcholine receptor M2 Ki = 5.754 nM 8.24 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 22243489

Literature References

PubMed DOI Target Context # Activities
22243489 10.1021/jm2013216 Unchecked 5
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M5 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M4 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M3 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M2 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M1 1
32374602 10.1021/acs.jmedchem.9b02100 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine