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Compound Detail

CHEMBL4645235

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C[N+]1(C)CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1.O=C[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645235
Phase Preclinical
Structure Type MOL
InChI Key WFJDEWRFSIRFAG-UHFFFAOYSA-N
Parent Compound CHEMBL4650768
Active Moiety CHEMBL4650768
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

409.9
MW (Da)
5.32
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClF2N2O4
MW 454.90
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.13

Activity Summary

Ki 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.96 8.96 1.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.77 8.77 1.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.1 nM 8.96 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transi... 32202101
Muscarinic acetylcholine receptor M3 Ki = 1.7 nM 8.77 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transi... 32202101
Muscarinic acetylcholine receptor M2 Ki = 39.0 nM 7.41 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transi... 32202101

Literature References

PubMed DOI Target Context # Activities
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M1 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M2 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M3 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M1 and M3 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine