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Compound Detail

CHEMBL111529

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

Basic Information

ChEMBL ID CHEMBL111529
Phase Preclinical
Structure Type MOL
InChI Key FSBJEHDHWKZHJV-RTBKNWGFSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
1.03
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H17NO2
MW 183.25
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 1.13

Activity Summary

Ki 16 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.94 5.3443 1150.0 7
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 5.38 5.0467 4190.0 3
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 5.3 5.02 4970.0 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.14 5.0133 7210.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 1150.0 nM 5.94 Inhibition of [3H]OXO-M binding against muscarinic acetylcholine receptor in rat... 1956033
Muscarinic acetylcholine receptor Ki = 2170.0 nM 5.66 The compound was tested for inhibition of [3H]OXO-M binding against muscarinic a... 1956033
Muscarinic acetylcholine receptor Ki = 3730.0 nM 5.43 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Ki = 4190.0 nM 5.38 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor M3 Ki = 4970.0 nM 5.3 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 6550.0 nM 5.18 Inhibition of [3H]OXO-M binding against muscarinic acetylcholine receptor in rat... 1956033
Muscarinic acetylcholine receptor M1 Ki = 7210.0 nM 5.14 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 7530.0 nM 5.12 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor Ki = 8400.0 nM 5.08 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in guine... 1956033
Muscarinic acetylcholine receptor Ki = 8560.0 nM 5.07 Inhibition of [3H]QNB binding against muscarinic acetylcholine receptor in rat b... 1956033
Muscarinic acetylcholine receptor M3 Ki = 8990.0 nM 5.05 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor M1 Ki = 9200.0 nM 5.04 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 9810.0 nM 5.01 Inhibition of [3H]pirenzepine binding against muscarinic acetylcholine receptor ... 1956033
Muscarinic acetylcholine receptor M1 Ki = 13900.0 nM 4.86 Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor M3 Ki = 19700.0 nM 4.71 Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB ... 1956033
Muscarinic acetylcholine receptor Ki = 21000.0 nM 4.68 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 10
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M1 3
1956033 10.1021/jm00115a003 Muscarinic acetylcholine receptor M3 3

Data from ChEMBL 36 via Core Engine