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Compound Detail

CHEMBL308168

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CCCCCCNc1nsnc1C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308168
Phase Preclinical
Structure Type MOL
InChI Key QLVGAKONSDZSLC-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

280.4
MW (Da)
3.25
ALogP
5
HBA
1
HBD
41.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H24N4S
MW 280.44
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.51

Activity Summary

IC50 7 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 7.22 7.1 60.0 4
Oryctolagus cuniculus
CHEMBL374
 IC50 5.52 5.52 3000.0 2
Cavia porcellus
CHEMBL369
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 60.0 nM 7.22 In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ... 1613751
Muscarinic acetylcholine receptor M1 IC50 = 60.0 nM 7.22 In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremo... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 105.0 nM 6.98 In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ... 1613751
Muscarinic acetylcholine receptor M1 IC50 = 105.0 nM 6.98 In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzep... 1433209
Oryctolagus cuniculus IC50 = 3000.0 nM 5.52 In vitro inhibition of twitch height in electrically stimulated rabbit vas defer... 1613751
Oryctolagus cuniculus IC50 = 3000.0 nM 5.52 Efficacy at M1 receptor measured by the ability to inhibit the electrically stim... 1433209
Cavia porcellus IC50 = 13000.0 nM 4.89 In vitro inhibition of force of contraction in guinea pig atria. 1613751

Literature References

PubMed DOI Target Context # Activities
1613751 10.1021/jm00090a019 Muscarinic acetylcholine receptor M1 2
1613751 10.1021/jm00090a019 Oryctolagus cuniculus 2
1613751 10.1021/jm00090a019 Cavia porcellus 2
1433209 10.1021/jm00100a005 Muscarinic acetylcholine receptor M1 2
1433209 10.1021/jm00100a005 Oryctolagus cuniculus 2

Data from ChEMBL 36 via Core Engine