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Compound Detail

CHEMBL310558

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CCC(=O)OC1CC2CCCC1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310558
Phase Preclinical
Structure Type MOL
InChI Key GSTSHGWHXRRCHO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
1.22
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
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 1.54

Activity Summary

Ki 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 7.52 6.01 30.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.07 6.625 85.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.72 6.115 190.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.72 6.72 190.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.94 4.94 11400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 30.0 nM 7.52 The binding affinity was measured as inhibition of binding of [3H]- oxotremorine... 10891110
Muscarinic acetylcholine receptor M4 Ki = 85.0 nM 7.07 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M1 Ki = 190.0 nM 6.72 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M2 Ki = 190.0 nM 6.72 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M4 Ki = 660.0 nM 6.18 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M2 Ki = 3100.0 nM 5.51 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor M3 Ki = 11400.0 nM 4.94 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor Ki = 32000.0 nM 4.5 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110

Literature References

PubMed DOI Target Context # Activities
10891110 10.1021/jm9904001 Muscarinic acetylcholine receptor 2
10891110 10.1021/jm9904001 Muscarinic acetylcholine receptor M1 2
10891110 10.1021/jm9904001 Muscarinic acetylcholine receptor M2 2
10891110 10.1021/jm9904001 Muscarinic acetylcholine receptor M3 2
10891110 10.1021/jm9904001 Muscarinic acetylcholine receptor M4 2
10891110 10.1021/jm9904001 Unchecked 1

Data from ChEMBL 36 via Core Engine