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Compound Detail

CHEMBL132894

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C#CCn1ncc(C2CCCNC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132894
Phase Preclinical
Structure Type MOL
InChI Key FRGSXTHALSHQFX-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

190.2
MW (Da)
0.38
ALogP
4
HBA
1
HBD
42.7
PSA (Ų)
0.69
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 C10H14N4
MW 190.25
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.10

Activity Summary

Ki 12 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.6 7.4033 2.5 9
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.08 6.9 84.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 2.5 nM 8.6 In vitro binding affinity for muscarinic receptor by displacing [3H]oxotremorine... 7990109
Muscarinic acetylcholine receptor Ki = 5.2 nM 8.28 In vitro binding affinity for muscarinic receptor by displacing [3H]oxotremorine... 7990109
Muscarinic acetylcholine receptor Ki = 7.8 nM 8.11 In vitro binding affinity for muscarinic receptor by displacing [3H]oxotremorine... 7990109
Muscarinic acetylcholine receptor Ki = 30.0 nM 7.52 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptor Ki = 30.0 nM 7.52 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptor M1 Ki = 84.0 nM 7.08 In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepi... 7990109
Muscarinic acetylcholine receptor Ki = 130.0 nM 6.89 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptor M1 Ki = 140.0 nM 6.85 In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepi... 7990109
Muscarinic acetylcholine receptor M1 Ki = 170.0 nM 6.77 In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepi... 7990109
Muscarinic acetylcholine receptor Ki = 230.0 nM 6.64 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptor Ki = 270.0 nM 6.57 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptor Ki = 320.0 nM 6.5 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 9
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor M2 9
7990109 10.1021/jm00050a006 Rattus norvegicus 6
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor M1 3

Data from ChEMBL 36 via Core Engine