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Compound Detail

CHEMBL315428

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O=C(OC1CC2CCCC1N2)c1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315428
Phase Preclinical
Structure Type MOL
InChI Key BMBATQJOKULRPS-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
2.03
ALogP
5
HBA
1
HBD
81.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O4
MW 276.29
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.31

Activity Summary

Ki 9 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.54 6.825 29.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.32 6.835 48.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.51 6.475 310.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 6.37 6.015 430.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 29.0 nM 7.54 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M4 Ki = 48.0 nM 7.32 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M2 Ki = 310.0 nM 6.51 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M2 Ki = 360.0 nM 6.44 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor Ki = 430.0 nM 6.37 The binding affinity was measured as inhibition of binding of [3H]- oxotremorine... 10891110
Muscarinic acetylcholine receptor M3 Ki = 450.0 nM 6.35 The binding affinity was measured as inhibition of binding of [3H]- quinuclidiny... 10891110
Muscarinic acetylcholine receptor M4 Ki = 450.0 nM 6.35 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M1 Ki = 780.0 nM 6.11 The binding affinity was measured as inhibition of binding of [3H]- quinuclidiny... 10891110
Muscarinic acetylcholine receptor Ki = 2200.0 nM 5.66 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