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Compound Detail

CHEMBL326453

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CC(=O)O[C@H]1CC2CC(C1)N(C(C)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326453
Phase Preclinical
Structure Type MOL
InChI Key ZWTDOCSTWCEIAL-FEYJPFALSA-N
4
Targets
5
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 5 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 6.95 6.2 113.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.56 5.56 2770.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 5.47 5.47 3380.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 5.34 5.34 4570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 113.0 nM 6.95 Inhibition of [3H]OXO-M binding against muscarinic acetylcholine receptor in rat... 1956033
Muscarinic acetylcholine receptor M1 Ki = 2770.0 nM 5.56 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor M3 Ki = 3380.0 nM 5.47 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 3530.0 nM 5.45 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Ki = 4570.0 nM 5.34 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033

Literature References

PubMed DOI Target Context # Activities
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor 3
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M1 1
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine