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Compound Detail

CHEMBL4648071

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O=C(Nc1ccc(F)cc1-c1cccc(Cl)c1)O[C@H]1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648071
Phase Preclinical
Structure Type MOL
InChI Key OUUOAZNFNHOROT-IBGZPJMESA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.8
MW (Da)
4.79
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClFN2O2
MW 374.84
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

Ki 3 meas. best 9.41
EC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.41 9.41 0.4 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.28 9.28 0.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 7.77 7.67 17.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.39 nM 9.41 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transi... 32202101
Muscarinic acetylcholine receptor M1 Ki = 0.53 nM 9.28 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transi... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 17.0 nM 7.77 Antagonist activity at human muscarinic M3 receptor expressed in HEK293 assessed... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 27.0 nM 7.57 Antagonist activity at muscarinic M3 receptor (unknown origin) expressed in HEK2... 32202101
Muscarinic acetylcholine receptor M2 Ki = 31.0 nM 7.51 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 M3 8
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 M1 and M3 1
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine