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Compound Detail

CHEMBL4633816

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C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)C2.O=C[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633816
Phase Preclinical
Structure Type MOL
InChI Key HKPPIWQCMWINRK-CUFOPZHFSA-N
Parent Compound CHEMBL4650683
Active Moiety CHEMBL4650683
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
5.07
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClF2N2O4
MW 452.89
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

Ki 3 meas. best 10.15
EC50 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.15 10.15 0.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.92 9.92 0.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 8.66 8.415 2.2 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.43 8.43 3.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.07 nM 10.15 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transi... 32202101
Muscarinic acetylcholine receptor M1 Ki = 0.12 nM 9.92 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transi... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 2.2 nM 8.66 Antagonist activity at muscarinic M3 receptor (unknown origin) expressed in HEK2... 32202101
Muscarinic acetylcholine receptor M2 Ki = 3.7 nM 8.43 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transi... 32202101
Muscarinic acetylcholine receptor M3 EC50 = 6.8 nM 8.17 Antagonist activity at human muscarinic M3 receptor expressed in HEK293 assessed... 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
32202101 10.1021/acs.jmedchem.0c00297 ADMET 1

Data from ChEMBL 36 via Core Engine