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Compound Detail

CHEMBL571121

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CN1CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571121
Phase Preclinical
Structure Type MOL
InChI Key MVNBPMNELMRFMU-KNQAVFIVSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

339.5
MW (Da)
4.86
ALogP
3
HBA
1
HBD
36.6
PSA (Ų)
0.86
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 C22H29NO2
MW 339.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.11

Activity Summary

Ki 5 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.91 8.91 1.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.78 8.78 1.7 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.48 8.48 3.3 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.4 8.4 4.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.34 8.34 4.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.23 nM 8.91 Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M3 Ki = 1.66 nM 8.78 Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M5 Ki = 3.311 nM 8.48 Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M4 Ki = 3.981 nM 8.4 Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CH... 19928767
Muscarinic acetylcholine receptor M2 Ki = 4.571 nM 8.34 Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CH... 19928767

Literature References

PubMed DOI Target Context # Activities
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M3 2
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M1 1
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M2 1
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M4 1
19928767 10.1021/jm901048j Muscarinic acetylcholine receptor M5 1
19928767 10.1021/jm901048j Unchecked 1
19928767 10.1021/jm901048j Muscarinic receptor 2 1
19928767 10.1021/jm901048j Muscarinic receptor 4 1

Data from ChEMBL 36 via Core Engine