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Compound Detail

CHEMBL440138

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CCC(=O)OC1CC2CCCC1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440138
Phase Preclinical
Structure Type MOL
InChI Key TUIVYXUOOMYSLZ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

197.3
MW (Da)
1.56
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.63
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 C11H19NO2
MW 197.28
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.38

Activity Summary

Ki 7 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.64 6.64 230.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.02 5.935 960.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.92 5.77 1200.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.82 5.82 1500.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 230.0 nM 6.64 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M4 Ki = 960.0 nM 6.02 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M2 Ki = 1200.0 nM 5.92 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M4 Ki = 1400.0 nM 5.85 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor Ki = 1500.0 nM 5.82 The binding affinity was measured as inhibition of binding of [3H]- oxotremorine... 10891110
Muscarinic acetylcholine receptor M2 Ki = 2400.0 nM 5.62 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor M3 Ki = 7400.0 nM 5.13 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 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