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Compound Detail

CHEMBL314493

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

Basic Information

ChEMBL ID CHEMBL314493
Phase Preclinical
Structure Type MOL
InChI Key RZSWLEFBXTVYMU-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

316.6
MW (Da)
3.14
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.58
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 C11H16Cl3NO3
MW 316.61
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.99

Activity Summary

Ki 9 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.38 6.51 42.0 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 6.14 5.39 720.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.09 6.065 820.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.0 5.285 1000.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 42.0 nM 7.38 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor Ki = 720.0 nM 6.14 The binding affinity was measured as inhibition of binding of [3H]- oxotremorine... 10891110
Muscarinic acetylcholine receptor M2 Ki = 820.0 nM 6.09 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor M2 Ki = 920.0 nM 6.04 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M1 Ki = 1000.0 nM 6.0 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M4 Ki = 2300.0 nM 5.64 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor M3 Ki = 6700.0 nM 5.17 Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylch... 10891110
Muscarinic acetylcholine receptor Ki = 23000.0 nM 4.64 Inhibition of [3H]- quinuclidinyl benzilate binding to Muscarinic acetylcholine ... 10891110
Muscarinic acetylcholine receptor M1 Ki = 27000.0 nM 4.57 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 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