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Compound Detail

CHEMBL82754

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O=C(OC1CC2CCCC1N2)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82754
Phase Preclinical
Structure Type MOL
InChI Key MITFBVJTVLMZJU-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

237.3
MW (Da)
2.39
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.75
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 C14H23NO2
MW 237.34
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.88

Activity Summary

Ki 9 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.08 5.87 840.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.01 5.355 970.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.72 5.16 1900.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 5.44 5.245 3600.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.12 5.12 7500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 840.0 nM 6.08 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M1 Ki = 970.0 nM 6.01 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor Ki = 1900.0 nM 5.72 The binding affinity was measured as inhibition of binding of [3H]- oxotremorine... 10891110
Muscarinic acetylcholine receptor M4 Ki = 2200.0 nM 5.66 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M2 Ki = 3600.0 nM 5.44 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor M3 Ki = 7500.0 nM 5.12 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor M2 Ki = 9000.0 nM 5.05 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M1 Ki = 20000.0 nM 4.7 The binding affinity was measured as inhibition of binding of [3H]- quinuclidiny... 10891110
Muscarinic acetylcholine receptor Ki = 25000.0 nM 4.6 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