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Compound Detail

CHEMBL74786

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CCCCCCOc1nonc1C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74786
Phase Preclinical
Structure Type MOL
InChI Key RPGXBVOTYIZDNY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
2.75
ALogP
5
HBA
0
HBD
51.4
PSA (Ų)
0.71
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 C14H23N3O2
MW 265.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.43

Activity Summary

IC50 8 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.16 7.16 70.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 7.08 6.768 84.0 5
Oryctolagus cuniculus
CHEMBL374
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 70.0 nM 7.16 Displacement of [3H]-OXO-M (oxotremorine-M) from the central muscarinic receptor... -
Muscarinic acetylcholine receptor M1 IC50 = 84.0 nM 7.08 In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ... 1613751
Muscarinic acetylcholine receptor M1 IC50 = 84.0 nM 7.08 In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremo... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 277.0 nM 6.56 In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat ... 1613751
Muscarinic acetylcholine receptor M1 IC50 = 277.0 nM 6.56 Displacement of [3H]-Pz (pirenzepine) from the muscarinic receptor M1 of the rat... -
Muscarinic acetylcholine receptor M1 IC50 = 277.0 nM 6.56 In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzep... 1433209
Oryctolagus cuniculus IC50 = 10000.0 nM 5.0 In vitro inhibition of twitch height in electrically stimulated rabbit vas defer... 1613751
Oryctolagus cuniculus IC50 = 10000.0 nM 5.0 Compound was evaluated for the inhibition of the twitch response in the electric... -

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
- 10.1016/S0960-894X(00)80536-3 Oryctolagus cuniculus 2
1433209 10.1021/jm00100a005 Muscarinic acetylcholine receptor M1 2
- 10.1016/S0960-894X(00)80536-3 Muscarinic acetylcholine receptor 1
- 10.1016/S0960-894X(00)80536-3 Muscarinic acetylcholine receptor M1 1
1433209 10.1021/jm00100a005 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine