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Compound Detail

CHEMBL2113669

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CC(=O)O[C@@H]1C[C@@H]2C[C@H](C1)N([C@H](C)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113669
Phase Preclinical
Structure Type MOL
InChI Key ZWTDOCSTWCEIAL-JWZBEHFJSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
3.16
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H23NO2
MW 273.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.33

Activity Summary

Ki 10 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 5.43 5.16 3750.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.38 5.015 4150.0 4
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 5.37 4.945 4280.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.04 4.84 9180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 3750.0 nM 5.43 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor Ki = 4150.0 nM 5.38 Inhibition of [3H]OXO-M binding against muscarinic acetylcholine receptor in rat... 1956033
Muscarinic acetylcholine receptor M3 Ki = 4280.0 nM 5.37 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 4710.0 nM 5.33 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor M1 Ki = 9180.0 nM 5.04 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 12900.0 nM 4.89 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor Ki = 19100.0 nM 4.72 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor M1 Ki = 23100.0 nM 4.64 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 23300.0 nM 4.63 Inhibition of [3H]OXO-M binding against muscarinic acetylcholine receptor in rat... 1956033
Muscarinic acetylcholine receptor M3 Ki = 29900.0 nM 4.52 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033

Literature References

PubMed DOI Target Context # Activities
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor 6
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M1 2
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M3 2

Data from ChEMBL 36 via Core Engine