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Compound Detail

CHEMBL4097258

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CCC(=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.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
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097258
Phase Preclinical
Structure Type MOL
InChI Key VQYRIMDBHKNCQV-UHFFFAOYSA-N
Parent Compound CHEMBL4116470
Active Moiety CHEMBL4116470
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
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 1814.75

Activity Summary

Ki 7 meas. best 9.97
IC50 3 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.97 9.4467 0.1 3
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.33 9.33 0.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.82 8.82 1.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.81 7.81 15.5 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 7.78 7.04 16.6 3
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.64 7.64 22.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.1072 nM 9.97 Displacement of [3H]UNSW-MK259 from human muscarinic acetylcholine receptor M2 e... 28388054
Muscarinic acetylcholine receptor M2 Ki = 0.4074 nM 9.39 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M4 Ki = 0.4677 nM 9.33 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M4 expresse... 28388054
Muscarinic acetylcholine receptor M2 Ki = 1.047 nM 8.98 Displacement of [3H]UR-AP060 from human muscarinic acetylcholine receptor M2 exp... 28388054
Muscarinic acetylcholine receptor M1 Ki = 1.514 nM 8.82 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M1 expresse... 28388054
Muscarinic acetylcholine receptor M3 Ki = 15.49 nM 7.81 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M3 expresse... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 16.6 nM 7.78 Competitive antagonist activity at human muscarinic acetylcholine receptor M2 ex... 28388054
Muscarinic acetylcholine receptor M5 Ki = 22.91 nM 7.64 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M5 expresse... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 173.78 nM 6.76 Competitive antagonist activity at human muscarinic acetylcholine receptor M2 ex... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 263.03 nM 6.58 Competitive antagonist activity at human muscarinic acetylcholine receptor M2 ex... 28388054

Literature References

PubMed DOI Target Context # Activities
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M2 12
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M3 1
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M4 1
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M5 1
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M1 1
28388054 10.1021/acs.jmedchem.6b01892 No relevant target 1

Data from ChEMBL 36 via Core Engine