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Compound Detail

CHEMBL5074216

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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@@H]3CCN(C)C3)c3ccccc3)s2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5074216
Phase Preclinical
Structure Type MOL
InChI Key TVXXBTHJBOIRBM-HXVHZXKXSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

700.6
MW (Da)
5.92
ALogP
10
HBA
1
HBD
113.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H35Cl2N3O7S
MW 700.64
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.59

Activity Summary

IC50 6 meas. best 9.0
Ki 2 meas. best 9.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.9 9.0 0.1 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 IC50 9.0 8.9 1.0 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.8 8.65 1.6 2
Unchecked
CHEMBL612545
 IC50 8.5 8.45 3.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.1259 nM 9.9 Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... 34142835
Muscarinic acetylcholine receptor M3 IC50 = 1.0 nM 9.0 Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibit... 34142835
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 1.585 nM 8.8 Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub... 34142835
Muscarinic acetylcholine receptor M3 IC50 = 1.585 nM 8.8 Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibit... 34142835
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3.162 nM 8.5 Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub... 34142835
Unchecked IC50 = 3.162 nM 8.5 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 34142835
Unchecked IC50 = 3.981 nM 8.4 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 34142835
Muscarinic acetylcholine receptor M3 Ki = 7.943 nM 8.1 Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... 34142835

Literature References

PubMed DOI Target Context # Activities
34142835 10.1021/acs.jmedchem.1c00204 Muscarinic acetylcholine receptor M3 4
34142835 10.1021/acs.jmedchem.1c00204 Cavia porcellus 3
34142835 10.1021/acs.jmedchem.1c00204 3',5'-cyclic-AMP phosphodiesterase 4B 2
34142835 10.1021/acs.jmedchem.1c00204 Unchecked 2

Data from ChEMBL 36 via Core Engine