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Compound Detail

CHEMBL5399363

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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5399363
Phase Preclinical
Structure Type MOL
InChI Key KSEMPLIGOKISPC-VLXNSCPQSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

796.8
MW (Da)
6.24
ALogP
11
HBA
2
HBD
133.5
PSA (Ų)
0.08
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H43Cl2N3O8S
MW 796.77
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -0.29

Activity Summary

IC50 6 meas. best 9.1
Ki 2 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.6 9.5 0.3 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 9.1 9.0 0.8 2
Unchecked
CHEMBL612545
 IC50 8.8 8.65 1.6 2
Trachea
CHEMBL4296542
 IC50 7.8 7.4 15.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.2512 nM 9.6 Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... 37561958
Muscarinic acetylcholine receptor M3 Ki = 0.3981 nM 9.4 Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... 37561958
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.7943 nM 9.1 Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... 37561958
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 1.259 nM 8.9 Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... 37561958
Unchecked IC50 = 1.585 nM 8.8 Antiinflammatory activity against LPS-stimulated human PBMC cells assessed reduc... 37561958
Unchecked IC50 = 3.162 nM 8.5 Antiinflammatory activity against LPS-stimulated human PBMC cells assessed reduc... 37561958
Trachea IC50 = 15.85 nM 7.8 Bronchoconstriction activity in Sprague-Dawley rat trachea assessed as inhibitio... 37561958
Trachea IC50 = 100.0 nM 7.0 Bronchoconstriction activity in Sprague-Dawley rat trachea assessed as inhibitio... 37561958

Literature References

PubMed DOI Target Context # Activities
37561958 10.1021/acs.jmedchem.3c01012 Muscarinic acetylcholine receptor M3 2
37561958 10.1021/acs.jmedchem.3c01012 Trachea 2
37561958 10.1021/acs.jmedchem.3c01012 3',5'-cyclic-AMP phosphodiesterase 4B 2
37561958 10.1021/acs.jmedchem.3c01012 Unchecked 2
37561958 10.1021/acs.jmedchem.3c01012 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine