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Compound Detail

CHEMBL4644670

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O=C(Nc1ccccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644670
Phase Preclinical
Structure Type MOL
InChI Key UVVAXSWZJPKXLR-IBGZPJMESA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
4.00
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.93
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 C20H22N2O2
MW 322.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.33

Activity Summary

Ki 6 meas. best 9.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.44 9.44 0.4 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 9.33 9.33 0.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.25 9.25 0.6 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 9.19 9.19 0.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.7 8.7 2.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.12 8.12 7.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.36 nM 9.44 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transi... 32202101
Muscarinic acetylcholine receptor M3 Ki = 0.47 nM 9.33 Displacement of [3H]-NMS from Wistar rat salivary gland muscarinic M3 receptor 32202101
Muscarinic acetylcholine receptor M1 Ki = 0.56 nM 9.25 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transi... 32202101
Muscarinic acetylcholine receptor M1 Ki = 0.65 nM 9.19 Displacement of [3H]pirenzepin from Wistar rat cortex muscarinic M1 receptor 32202101
Muscarinic acetylcholine receptor M2 Ki = 2.0 nM 8.7 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transi... 32202101
Muscarinic acetylcholine receptor M2 Ki = 7.6 nM 8.12 Displacement of [3H]-QNB from Wistar rat heart muscarinic M2 receptor 32202101

Literature References

PubMed DOI Target Context # Activities
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M2 2
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M1 2
32202101 10.1021/acs.jmedchem.0c00297 Muscarinic acetylcholine receptor M3 2
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 Muscarinic receptor M2 and M3 1
32202101 10.1021/acs.jmedchem.0c00297 Unchecked 1

Data from ChEMBL 36 via Core Engine