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Compound Detail

CHEMBL5289601

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CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5289601
Phase Preclinical
Structure Type MOL
InChI Key JGOIBENTSQHWDQ-UHFFFAOYSA-O
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

973.7
MW (Da)
14.06
ALogP
5
HBA
2
HBD
76.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C59H73ClF2N5O3+
MW 973.71
Aromatic Rings 4
Heavy Atoms 70
NP-Likeness -0.68

Activity Summary

Ki 5 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.25 9.25 0.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.96 8.96 1.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.74 8.74 1.8 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.59 8.59 2.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 0.56 nM 9.25 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 36484801
Muscarinic acetylcholine receptor M2 Ki = 1.1 nM 8.96 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 36484801
Muscarinic acetylcholine receptor M1 Ki = 1.8 nM 8.74 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 36484801
Muscarinic acetylcholine receptor M5 Ki = 2.6 nM 8.59 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 36484801
Muscarinic acetylcholine receptor M3 Ki = 3.2 nM 8.49 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 36484801

Literature References

PubMed DOI Target Context # Activities
36484801 10.1021/acs.jmedchem.2c01376 Unchecked 2
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M1 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M2 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M3 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M4 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M5 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptor M1 and M3 1
36484801 10.1021/acs.jmedchem.2c01376 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine