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Compound Detail

CHEMBL542065

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C#CCOC(=O)C1CN=CNC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542065
Phase Preclinical
Structure Type MOL
InChI Key JWROAMHWGYSSMW-UHFFFAOYSA-N
Parent Compound CHEMBL1191029
Active Moiety CHEMBL1191029
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

166.2
MW (Da)
-0.59
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.44
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 C8H11ClN2O2
MW 202.64
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.47

Activity Summary

IC50 4 meas. best 6.11
EC50 2 meas. best 4.75
Ki 2 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL3733
 Ki 8.54 7.96 2.9 2
A9
CHEMBL614518
 IC50 6.11 6.11 780.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.48 5.48 3300.0 2
Unchecked
CHEMBL612545
 IC50 5.48 5.48 3300.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5105
 EC50 4.75 4.75 18000.0 1
Muscarinic acetylcholine receptor M1
CHEMBL3733
 EC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 2.88 nM 8.54 Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine recept... 9111297
Muscarinic acetylcholine receptor M1 Ki = 41.7 nM 7.38 Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine recep... 9111297
A9 IC50 = 780.0 nM 6.11 Inhibition of Forskolin-Induced cAMP production in A9 L cells expressing m2 rece... 9111297
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of specific [3H](R)-QNB binding to Muscarinic acetylcholine receptor ... 9111297
Muscarinic acetylcholine receptor IC50 = 3300.0 nM 5.48 Affinity for muscarinic receptor in rat brain was measured by inhibition of [3H]... 8064804
Muscarinic acetylcholine receptor IC50 = 3300.0 nM 5.48 Inhibition of [3H](R)-QNB binding to muscarinic receptor in rat brain membranes -
Muscarinic acetylcholine receptor M3 EC50 = 18000.0 nM 4.75 Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line 9111297
Muscarinic acetylcholine receptor M1 EC50 = 33000.0 nM 4.48 Tested against Muscarinic acetylcholine receptor M1 expressed in A9 L cell line 9111297

Literature References

PubMed DOI Target Context # Activities
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M1 6
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M3 2
9111297 10.1021/jm960467d A9 2
9111297 10.1021/jm960467d Unchecked 1
9111297 10.1021/jm960467d Rattus norvegicus 1
8064804 10.1021/jm00043a016 Muscarinic acetylcholine receptor 1
8064804 10.1021/jm00043a016 Rattus norvegicus 1
- 10.1016/S0960-894X(00)80531-4 Muscarinic acetylcholine receptor 1
- 10.1016/S0960-894X(00)80531-4 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine