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Compound Detail

CHEMBL92421

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Cc1noc(C2CN3CCC2C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92421
Phase Preclinical
Structure Type MOL
InChI Key JRYHRRQEXVCFPV-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
0.80
ALogP
4
HBA
0
HBD
42.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13N3O
MW 179.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.65

Activity Summary

EC50 9 meas. best 10.41
Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 10.41 8.87 0.0 3
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 10.35 8.9233 0.0 3
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 9.7 9.7 0.2 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 EC50 8.62 7.94 2.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 EC50 = 0.039 nM 10.41 In vitro negative chronotropic effect on electrically driven guinea pig atria(me... 1548680
Muscarinic acetylcholine receptor M3 EC50 = 0.045 nM 10.35 In vitro contraction of guinea pig myenteric plexus preparation (mediated by Mus... 1548680
Muscarinic acetylcholine receptor Ki = 0.2 nM 9.7 Binding affinity against Muscarinic acetylcholine receptor using [3H]-OXO-M as t... 9784090
Muscarinic acetylcholine receptor M3 EC50 = 2.4 nM 8.62 In vitro contraction of guinea pig myenteric plexus preparation (mediated by Mus... 1548680
Muscarinic acetylcholine receptor M1 EC50 = 2.4 nM 8.62 Compound was tested in vitro for depolarizing response on the rat superior cervi... 1548680
Muscarinic acetylcholine receptor M2 EC50 = 3.3 nM 8.48 In vitro negative chronotropic effect on electrically driven guinea pig atria(me... 1548680
Muscarinic acetylcholine receptor M1 EC50 = 7.0 nM 8.15 Compound was tested in vitro for depolarizing response on the rat superior cervi... 1548680
Muscarinic acetylcholine receptor M3 EC50 = 16.0 nM 7.8 In vitro contraction of guinea pig myenteric plexus preparation (mediated by Mus... 1548680
Muscarinic acetylcholine receptor M2 EC50 = 19.0 nM 7.72 In vitro negative chronotropic effect on electrically driven guinea pig atria(me... 1548680
Muscarinic acetylcholine receptor M1 EC50 = 90.0 nM 7.05 Compound was tested in vitro for depolarizing response on the rat superior cervi... 1548680

Literature References

PubMed DOI Target Context # Activities
1732546 10.1021/jm00080a014 Muscarinic acetylcholine receptor 6
1548680 10.1021/jm00083a016 Muscarinic acetylcholine receptor 6
1548680 10.1021/jm00083a016 Muscarinic acetylcholine receptor M1 6
1548680 10.1021/jm00083a016 Muscarinic acetylcholine receptor M2 6
1548680 10.1021/jm00083a016 Muscarinic acetylcholine receptor M3 6
2213823 10.1021/jm00172a003 Muscarinic acetylcholine receptor 6
1548680 10.1021/jm00083a016 Unchecked 3
9784090 10.1021/jm980192x Muscarinic acetylcholine receptor 1
9784090 10.1021/jm980192x Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine