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Compound Detail

CHEMBL133905

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CCn1ncc(C2=CCCNC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133905
Phase Preclinical
Structure Type MOL
InChI Key VBJAUEDVWCIAPY-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
0.67
ALogP
4
HBA
1
HBD
42.7
PSA (Ų)
0.72
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 C9H14N4
MW 178.24
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.51

Activity Summary

Ki 4 meas. best 8.43
EC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.43 7.2467 3.7 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.92 6.92 120.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.57 6.57 270.0 1
Muscarinic acetylcholine receptors; M2 & M3
CHEMBL2095187
 EC50 6.11 6.11 770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 3.7 nM 8.43 In vitro binding affinity for muscarinic receptor by displacing [3H]oxotremorine... 7990109
Muscarinic acetylcholine receptor M1 Ki = 120.0 nM 6.92 In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepi... 7990109
Muscarinic acetylcholine receptor Ki = 170.0 nM 6.77 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptor M2 EC50 = 270.0 nM 6.57 M2 agonist activity estimated by depression of isolated guinea pig left atrium 7990109
Muscarinic acetylcholine receptor Ki = 290.0 nM 6.54 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptors; M2 & M3 EC50 = 770.0 nM 6.11 M2/M3 agonist activity estimated by contraction of isolated guinea pig ileum 7990109

Literature References

PubMed DOI Target Context # Activities
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor M2 4
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor 3
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor M1 2
7990109 10.1021/jm00050a006 Rattus norvegicus 2
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine