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Compound Detail

CHEMBL3121474

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C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3121474
Phase Preclinical
Structure Type MOL
InChI Key SBONEZDXYPUBMG-UHFFFAOYSA-L
Parent Compound CHEMBL3140249
Active Moiety CHEMBL3140249
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

498.7
MW (Da)
3.14
ALogP
5
HBA
0
HBD
68.2
PSA (Ų)
0.18
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H42Br2N4O4
MW 658.48
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.23

Activity Summary

Ki 6 meas. best 7.12
EC50 3 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic receptor 2
CHEMBL1075061
 EC50 7.18 6.62 66.1 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.12 6.822 75.9 5
Unchecked
CHEMBL612545
 EC50 6.04 6.04 912.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 4.52 4.52 30199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic receptor 2 EC50 = 66.07 nM 7.18 Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium asse... 24534538
Muscarinic acetylcholine receptor M2 Ki = 75.86 nM 7.12 Displacement of [3H]-NMS from human muscarinic M2 W422A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 91.2 nM 7.04 Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 199.53 nM 6.7 Displacement of [3H]-NMS from human muscarinic M2 Y177Q/T423H mutant expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 204.17 nM 6.69 Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-... 25051097
Muscarinic acetylcholine receptor M2 Ki = 275.42 nM 6.56 Displacement of [3H]-NMS from human muscarinic M2 Y177Q mutant expressed in Flp-... 25051097
Muscarinic receptor 2 EC50 = 870.96 nM 6.06 Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed a... 24534538
Unchecked EC50 = 912.01 nM 6.04 Agonist activity at muscarinic M1 receptor in New Zealand rabbit vas deferens as... 24534538
Muscarinic acetylcholine receptor M5 Ki = 30199.52 nM 4.52 Displacement of [3H]-NMS from wild-type human muscarinic M5 receptor expressed i... 25051097

Literature References

PubMed DOI Target Context # Activities
24534538 10.1016/j.ejmech.2014.01.032 Mus musculus 7
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M2 5
24534538 10.1016/j.ejmech.2014.01.032 Muscarinic receptor 2 4
24534538 10.1016/j.ejmech.2014.01.032 Unchecked 2
24534538 10.1016/j.ejmech.2014.01.032 Acetylcholine receptor subunit epsilon 2
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine