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Compound Detail

CHEMBL128365

ARECAIDINE PROPARGYL ESTER
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C#CCOC(=O)C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128365
Name ARECAIDINE PROPARGYL ESTER
Phase Preclinical
Structure Type MOL
InChI Key SPHRJZBOFYIKMC-UHFFFAOYSA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
0.42
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.45
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 C10H13NO2
MW 179.22
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.01

Activity Summary

Ki 7 meas. best 7.06
EC50 3 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Right atrium
CHEMBL2367363
 EC50 8.77 8.77 1.7 1
Left atrium
CHEMBL2367407
 EC50 8.34 8.34 4.6 1
Cavia porcellus
CHEMBL369
 EC50 8.15 8.15 7.1 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.06 7.06 87.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.07 6.07 851.1 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.03 6.03 933.2 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.01 6.01 977.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.91 5.91 1230.3 1
Muscarinic acetylcholine receptor DM1
CHEMBL2366467
 Ki 5.35 5.315 4490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Right atrium EC50 = 1.698 nM 8.77 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Left atrium EC50 = 4.571 nM 8.34 Negative ionotropic activity in electrically-paced Cavia porcellus (guinea pig) ... -
Cavia porcellus EC50 = 7.079 nM 8.15 Inotropic responses, induced by the compound in electrically paced (Hz) guinea p... 11708906
Muscarinic acetylcholine receptor M2 Ki = 87.1 nM 7.06 Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells 16539379
Muscarinic acetylcholine receptor M3 Ki = 851.14 nM 6.07 Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells 16539379
Muscarinic acetylcholine receptor M5 Ki = 933.25 nM 6.03 Binding affinity to cloned human muscarinic M5 receptor expressed in CHO cells 16539379
Muscarinic acetylcholine receptor M4 Ki = 977.24 nM 6.01 Binding affinity to cloned human muscarinic M4 receptor expressed in CHO cells 16539379
Muscarinic acetylcholine receptor M1 Ki = 1230.27 nM 5.91 Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells 16539379
Muscarinic acetylcholine receptor DM1 Ki = 4490.0 nM 5.35 Displacement of [3H]QNB from Drosophila melanogaster mAChR by scintillation coun... 17319687
Muscarinic acetylcholine receptor DM1 Ki = 5200.0 nM 5.28 Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillatio... 17319687

Literature References

PubMed DOI Target Context # Activities
17319687 10.1021/jf0631934 Musca domestica 10
18543900 10.1021/jm800145d Unchecked 8
16539379 10.1021/jm0510878 Muscarinic acetylcholine receptor M2 3
16539379 10.1021/jm0510878 Muscarinic acetylcholine receptor M3 3
11708906 10.1021/jm0155594 Cavia porcellus 2
16539379 10.1021/jm0510878 Muscarinic acetylcholine receptor M1 2
16539379 10.1021/jm0510878 Muscarinic acetylcholine receptor M4 2
17319687 10.1021/jf0631934 Muscarinic acetylcholine receptor DM1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
16539379 10.1021/jm0510878 Muscarinic acetylcholine receptor M5 1
- 10.1007/s00044-004-0010-1 Right atrium 1
- 10.1007/s00044-004-0010-1 Left atrium 1

Data from ChEMBL 36 via Core Engine