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Compound Detail

CHEMBL4089543

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O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCc1cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)cc(C(=O)NCCNC(=O)CCc2cn(CCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089543
Phase Preclinical
Structure Type MOL
InChI Key VQYRIMDBHKNCQV-WBWPUUECSA-N
Parent Compound CHEMBL4116470
Active Moiety CHEMBL4116470
2
Targets
11
Activities
3
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1358.7
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C84H95F12N15O17
MW 1818.76

Activity Summary

Kd 6 meas. best 9.7
IC50 4 meas. best 5.57
Ki 1 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.7 9.484 0.2 5
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.39 9.39 0.4 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Kd 9.17 9.17 0.7 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 5.57 5.115 2691.5 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.1 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 0.2 nM 9.7 Ratio of binding affinity to human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M2 Kd = 0.22 nM 9.66 Binding affinity to human muscarinic acetylcholine receptor M2 expressed in CHOK... 28388054
Muscarinic acetylcholine receptor M2 Kd = 0.31 nM 9.51 Binding affinity to human muscarinic acetylcholine receptor M2 expressed in CHOK... 28388054
Muscarinic acetylcholine receptor M2 Kd = 0.31 nM 9.51 Binding affinity to human muscarinic acetylcholine receptor M2 expressed in live... 28388054
Muscarinic acetylcholine receptor M2 Ki = 0.41 nM 9.39 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M4 Kd = 0.67 nM 9.17 Binding affinity to human muscarinic acetylcholine receptor M4 expressed in CHOK... 28388054
Muscarinic acetylcholine receptor M2 Kd = 0.91 nM 9.04 Binding affinity to human muscarinic acetylcholine receptor M2 expressed in live... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 2691.53 nM 5.57 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 6606.93 nM 5.18 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 10471.29 nM 4.98 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 18620.87 nM 4.73 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054

Literature References

PubMed DOI Target Context # Activities
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M2 18
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M4 1
28388054 10.1021/acs.jmedchem.6b01892 No relevant target 1

Data from ChEMBL 36 via Core Engine