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Compound Detail

CHEMBL134063

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C#CCn1ncc(C2=CCCN(C)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134063
Phase Preclinical
Structure Type MOL
InChI Key ZIOYYYDQFDTYAR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
0.63
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.66
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 C11H14N4
MW 202.26
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.78

Activity Summary

Ki 4 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.8 7.95 1.6 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.11 8.11 7.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 1.6 nM 8.8 In vitro binding affinity for muscarinic receptor by displacing [3H]oxotremorine... 7990109
Muscarinic acetylcholine receptor M1 Ki = 7.7 nM 8.11 In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepi... 7990109
Muscarinic acetylcholine receptor Ki = 22.0 nM 7.66 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptor Ki = 41.0 nM 7.39 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109

Literature References

PubMed DOI Target Context # Activities
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor 3
7990109 10.1021/jm00050a006 Rattus norvegicus 2
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine