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Compound Detail

CHEMBL266295

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

Basic Information

ChEMBL ID CHEMBL266295
Phase Preclinical
Structure Type MOL
InChI Key DZRJZDQAGMZGGA-UHFFFAOYSA-L
Parent Compound CHEMBL31599
Active Moiety CHEMBL31599
2
Targets
18
Activities
4
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
4.07
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H44Br2N4O4
MW 708.54
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.17

Activity Summary

Ki 8 meas. best 7.5
Kd 5 meas. best 6.83
EC50 4 meas. best 7.87
IC50 1 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL4781
 EC50 7.87 6.3575 13.5 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.5 6.6088 31.6 8
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 6.83 6.652 147.9 5
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.32 6.32 478.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 18.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 EC50 = 13.49 nM 7.87 Inhibition of [3H]NMS dissociation from porcine heart muscarinic receptor M2 16392821
Muscarinic acetylcholine receptor M2 Ki = 31.62 nM 7.5 Displacement of [3H]Dimethyl-W84 from human muscarinic acetylcholine receptor M2... 28388054
Muscarinic acetylcholine receptor M2 Ki = 31.62 nM 7.5 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M2 Ki = 39.81 nM 7.4 Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 e... 28388054
Muscarinic acetylcholine receptor M2 Kd = 147.91 nM 6.83 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo... 32233403
Muscarinic acetylcholine receptor M2 Kd = 154.88 nM 6.81 Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 e... 28388054
Muscarinic acetylcholine receptor M2 Kd = 199.53 nM 6.7 Displacement of 4-(2-((1E,3E)-5-((E)-1-(6-((3,5-Bis((2-(3-(1-(4-(1-(2-oxo-2-(11-... 32233403
Muscarinic acetylcholine receptor M2 Kd = 263.03 nM 6.58 Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 exp... 28388054
Muscarinic acetylcholine receptor M2 Ki = 407.38 nM 6.39 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo... 32233403
Muscarinic acetylcholine receptor M2 Kd = 457.09 nM 6.34 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(3-(1-(4-(1-(2-... 32233403
Muscarinic acetylcholine receptor M2 IC50 = 478.63 nM 6.32 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M2 Ki = 645.65 nM 6.19 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(3-(1-(4-(1-(2-... 32233403
Muscarinic acetylcholine receptor M2 Ki = 851.14 nM 6.07 Displacement of 4-(2-((1E,3E)-5-((E)-1-(6-((3,5-Bis((2-(3-(1-(4-(1-(2-oxo-2-(11-... 32233403
Muscarinic acetylcholine receptor M2 Ki = 1071.52 nM 5.97 Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 exp... 28388054
Muscarinic acetylcholine receptor M2 EC50 = 1348.96 nM 5.87 Effective concentration required to inhibit dissociation of [3H]NMS from porcine... 12620079
Muscarinic acetylcholine receptor M2 EC50 = 1412.54 nM 5.85 Inhibition of [3H]- N-methyl-scopolamine ([3H]NMS) dissociation from porcine car... 10841794
Muscarinic acetylcholine receptor M2 Ki = 1412.54 nM 5.85 Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo... 32233403
Muscarinic acetylcholine receptor M2 EC50 = 1440.0 nM 5.84 Allosteric potency against the dissociation of radioligand [3H]N-methylscopolami... 10072682

Literature References

PubMed DOI Target Context # Activities
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M2 7
32233403 10.1021/acs.jmedchem.9b02172 Muscarinic acetylcholine receptor M2 7
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M2 5
12620079 10.1021/jm021017q Muscarinic acetylcholine receptor M2 4
16392821 10.1021/jm050769s Muscarinic acetylcholine receptor M2 2
10072682 10.1021/jm981023f Muscarinic acetylcholine receptor M2 1
10072682 10.1021/jm981023f ADMET 1
10841794 10.1021/jm991136e Muscarinic acetylcholine receptor M2 1
10841794 10.1021/jm991136e No relevant target 1
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine