Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL84113

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(OC1CC2CCCC1N2)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84113
Phase Preclinical
Structure Type MOL
InChI Key AKLGENRCHBXEKW-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.13
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.79
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 C14H17NO2
MW 231.29
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.98

Activity Summary

Ki 11 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.92 6.235 120.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.72 6.51 190.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.52 6.145 300.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 6.36 6.125 440.0 4
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 120.0 nM 6.92 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M4 Ki = 190.0 nM 6.72 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M2 Ki = 300.0 nM 6.52 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor Ki = 440.0 nM 6.36 Inhibition of [3H]- oxotremorine-M binding to Muscarinic acetylcholine receptor ... 10891110
Muscarinic acetylcholine receptor M4 Ki = 500.0 nM 6.3 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor Ki = 650.0 nM 6.19 The binding affinity was measured as inhibition of binding of [3H]- oxotremorine... 10891110
Muscarinic acetylcholine receptor Ki = 800.0 nM 6.1 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M3 Ki = 1300.0 nM 5.89 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor Ki = 1400.0 nM 5.85 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M2 Ki = 1700.0 nM 5.77 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M1 Ki = 2800.0 nM 5.55 The binding affinity was measured as inhibition of binding of [3H]- quinuclidiny... 10891110

Literature References

PubMed DOI Target Context # Activities
10891110 10.1021/jm9904001 Muscarinic acetylcholine receptor 5
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