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Compound Detail

CHEMBL313738

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CN1C2CCCC1C(OC(=O)C1CCCCC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313738
Phase Preclinical
Structure Type MOL
InChI Key OALBGXZFCMPEGE-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

251.4
MW (Da)
2.74
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.71
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 C15H25NO2
MW 251.37
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.79

Activity Summary

Ki 9 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.52 6.34 300.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.35 5.755 450.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.14 5.97 730.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 6.07 5.57 860.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 300.0 nM 6.52 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M1 Ki = 450.0 nM 6.35 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M4 Ki = 700.0 nM 6.16 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M2 Ki = 730.0 nM 6.14 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor Ki = 860.0 nM 6.07 The binding affinity was measured as inhibition of binding of [3H]- oxotremorine... 10891110
Muscarinic acetylcholine receptor M2 Ki = 1600.0 nM 5.8 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M3 Ki = 3000.0 nM 5.52 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor M1 Ki = 7000.0 nM 5.16 The binding affinity was measured as inhibition of binding of [3H]- quinuclidiny... 10891110
Muscarinic acetylcholine receptor Ki = 8500.0 nM 5.07 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