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Compound Detail

CHEMBL538467

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COC(=O)C1CN=CNC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL538467
Phase Preclinical
Structure Type MOL
InChI Key CABORNMPUYGHNU-UHFFFAOYSA-N
Parent Compound CHEMBL1189286
Active Moiety CHEMBL1189286
6
Targets
12
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

142.2
MW (Da)
-0.59
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H11ClN2O2
MW 178.62
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 0.16

Activity Summary

IC50 6 meas. best 7.36
EC50 3 meas. best 4.3
Ki 3 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL3733
 Ki 7.63 7.2167 23.6 3
Rattus norvegicus
CHEMBL376
 IC50 7.36 6.74 44.0 2
A9
CHEMBL614518
 IC50 5.8 5.8 1600.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.04 5.04 9200.0 2
Unchecked
CHEMBL612545
 IC50 5.04 5.04 9200.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5105
 EC50 4.3 4.3 50000.0 1
Rattus norvegicus
CHEMBL376
 EC50 4.26 4.26 55000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 23.6 nM 7.63 Binding affinity (low) of [3H](R)-QNB binding to Muscarinic acetylcholine recept... 9111297
Muscarinic acetylcholine receptor M1 Ki = 26.8 nM 7.57 Binding affinity of [3H]-(R)-QNB binding to Muscarinic acetylcholine receptor M1... 9111297
Rattus norvegicus IC50 = 44.0 nM 7.36 Inhibition of PI (phospho inositol) response in rat hippocampus by the selective... -
Muscarinic acetylcholine receptor M1 Ki = 359.0 nM 6.45 Binding affinity (high) of [3H](R)-QNB binding to Muscarinic acetylcholine recep... 9111297
Rattus norvegicus IC50 = 750.0 nM 6.12 Inhibition of PI (phospho inositol) response in rat hippocampus by the selective... -
A9 IC50 = 1600.0 nM 5.8 Inhibition of Forskolin-Induced cAMP production in A9 L cells expressing m2 rece... 9111297
Unchecked IC50 = 9200.0 nM 5.04 Inhibition of specific [3H](R)-QNB binding to Muscarinic acetylcholine receptor ... 9111297
Muscarinic acetylcholine receptor IC50 = 9200.0 nM 5.04 Affinity for muscarinic receptor in rat brain was measured by inhibition of [3H]... 8064804
Muscarinic acetylcholine receptor IC50 = 9200.0 nM 5.04 Inhibition of [3H](R)-QNB binding to muscarinic receptor in rat brain membranes -
Muscarinic acetylcholine receptor M3 EC50 = 50000.0 nM 4.3 Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line 9111297
Rattus norvegicus EC50 = 55000.0 nM 4.26 Compound was evaluated for its ability to stimulate PI (phospho inositol) metabo... -

Literature References

PubMed DOI Target Context # Activities
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M1 8
- 10.1016/S0960-894X(00)80531-4 Rattus norvegicus 5
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M2 4
9111297 10.1021/jm960467d Muscarinic acetylcholine receptor M3 4
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

Data from ChEMBL 36 via Core Engine