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Compound Detail

CHEMBL312823

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C#C/C=C/CO/N=C1\CN2CCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312823
Phase Preclinical
Structure Type MOL
InChI Key PNGMPCNVGUFXDA-NEVCXRMESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
0.88
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.37
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 C11H14N2O
MW 190.25
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.14

Activity Summary

IC50 8 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.46 6.5933 34.7 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.67 5.785 216.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.29 5.405 519.0 2
Muscarinic receptor M1 and M2
CHEMBL2111433
 IC50 4.86 4.86 13850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 35.0 nM 7.46 Compound was evaluated for inhibition of [3H]cis-methyldioxolane binding to labe... -
Muscarinic acetylcholine receptor IC50 = 34.7 nM 7.46 Muscarinic acetylcholine receptor binding assay was conducted using [3H]cis-meth... 9651157
Muscarinic acetylcholine receptor M1 IC50 = 216.0 nM 6.67 Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylchol... 9651157
Muscarinic acetylcholine receptor M2 IC50 = 519.0 nM 6.29 Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholi... 9651157
Muscarinic acetylcholine receptor M1 IC50 = 12600.0 nM 4.9 Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H... -
Muscarinic receptor M1 and M2 IC50 = 13850.0 nM 4.86 Compound was evaluated for its inhibition of [3H]quinuclidinyl benzilate binding... -
Muscarinic acetylcholine receptor IC50 = 13800.0 nM 4.86 Muscarinic acetylcholine receptor binding assay was conducted using [3H]quinucli... 9651157
Muscarinic acetylcholine receptor M2 IC50 = 30200.0 nM 4.52 Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H... -

Literature References

PubMed DOI Target Context # Activities
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor 3
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptors; M1 & M2 2
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic receptor M1 and M2 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M2 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M1 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M2 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M1 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptors; M1 & M2 1

Data from ChEMBL 36 via Core Engine