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Compound Detail

CHEMBL101054

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CCCCOc1nsnc1C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101054
Phase Preclinical
Structure Type MOL
InChI Key MHWUWCDFTFBXNV-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

253.4
MW (Da)
2.44
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N3OS
MW 253.37
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.69

Activity Summary

IC50 9 meas. best 8.85
Ki 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.85 8.85 1.4 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.85 8.85 1.4 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 8.85 8.4833 1.4 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 8.52 6.7267 3.0 3
Oryctolagus cuniculus
CHEMBL374
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 1.4 nM 8.85 Binding affinity against muscarinic receptor in rat brain membranes using oxotre... 9873644
Muscarinic acetylcholine receptor IC50 = 1.4 nM 8.85 Displacement of [3H]-OXO-M (oxotremorine-M) from the central muscarinic receptor... -
Muscarinic acetylcholine receptor M1 IC50 = 1.4 nM 8.85 Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acety... 1433209
Muscarinic acetylcholine receptor Ki = 1.4 nM 8.85 Binding affinity against Muscarinic acetylcholine receptors using [3H]oxotremori... 9046345
Muscarinic acetylcholine receptor M1 IC50 = 3.0 nM 8.52 Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhi... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 5.0 nM 8.3 Displacement of [3H]-Pz (pirenzepine) from the muscarinic receptor M1 of the rat... -
Muscarinic acetylcholine receptor M1 IC50 = 5.0 nM 8.3 Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholi... 1433209
Oryctolagus cuniculus IC50 = 15.0 nM 7.82 Compound was evaluated for the inhibition of the twitch response in the electric... -
Muscarinic acetylcholine receptor M1 IC50 = 28.18 nM 7.55 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 77624.71 nM 4.11 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730

Literature References

PubMed DOI Target Context # Activities
1433209 10.1021/jm00100a005 Muscarinic acetylcholine receptor M1 4
9046345 10.1021/jm9602470 Mustela putorius furo 2
- 10.1016/S0960-894X(00)80536-3 Oryctolagus cuniculus 2
17977730 10.1016/j.bmc.2007.10.058 Muscarinic acetylcholine receptor M1 2
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor 1
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor M1 1
9046345 10.1021/jm9602470 Muscarinic acetylcholine receptor 1
9046345 10.1021/jm9602470 Mus musculus 1
- 10.1016/S0960-894X(00)80536-3 Muscarinic acetylcholine receptor 1
- 10.1016/S0960-894X(00)80536-3 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine