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Compound Detail

CHEMBL117903

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CCCCCCOc1nccnc1C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL117903
Phase Preclinical
Structure Type MOL
InChI Key LHGYIMYBLIFNAI-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
3.15
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.72
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 C16H25N3O
MW 275.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.22

Activity Summary

IC50 5 meas. best 7.77
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 7.77 7.735 17.0 4
Oryctolagus cuniculus
CHEMBL374
 IC50 6.58 6.58 266.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 17.0 nM 7.77 In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzep... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 17.0 nM 7.77 Binding activity against muscarinic acetylcholine receptor M1 in rat brain, usin... 7658434
Muscarinic acetylcholine receptor M1 IC50 = 20.0 nM 7.7 In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremo... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 20.0 nM 7.7 Binding activity against muscarinic acetylcholine receptor M1 in rat brain, usin... 7658434
Oryctolagus cuniculus IC50 = 266.0 nM 6.58 Efficacy at M1 receptor measured by the ability to inhibit the electrically stim... 1433209

Literature References

PubMed DOI Target Context # Activities
1433209 10.1021/jm00100a005 Muscarinic acetylcholine receptor M1 2
1433209 10.1021/jm00100a005 Oryctolagus cuniculus 2
7658434 10.1021/jm00018a007 Muscarinic acetylcholine receptor M1 2
7658434 10.1021/jm00018a007 A9 2
7658434 10.1021/jm00018a007 Mus musculus 1

Data from ChEMBL 36 via Core Engine