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Compound Detail

CHEMBL5395712

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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395712
Phase Preclinical
Structure Type MOL
InChI Key XSXPSRVXNRUBAO-HSNGWMLHSA-N
4
Targets
8
Activities
2
Assay Types
12
PK Parameters
5
Publications
0
Known Names

Molecular Properties

740.7
MW (Da)
6.49
ALogP
10
HBA
1
HBD
113.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H39Cl2N3O7S
MW 740.71
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.26

Activity Summary

IC50 6 meas. best 8.9
Ki 2 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.8 9.75 0.2 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.9 8.65 1.3 2
Trachea
CHEMBL4296542
 IC50 8.6 8.55 2.5 2
Unchecked
CHEMBL612545
 IC50 7.9 7.85 12.6 2

Pharmacokinetic Data

Parameter Value Units Species
CL 470.0 mL.min-1.g-1 Homo sapiens
CL 481.0 mL.min-1.g-1 Homo sapiens
CL 481.0 mL.min-1.g-1 Rattus norvegicus
CL 48.0 mL.min-1.g-1 Rattus norvegicus
T1/2 1.833 hr Homo sapiens
T1/2 2.083 hr Homo sapiens
T1/2 4.667 hr Rattus norvegicus
T1/2 1.817 hr Rattus norvegicus
T1/2 2.9 hr Homo sapiens
T1/2 3.183 hr Homo sapiens
T1/2 1.433 hr Rattus norvegicus
T1/2 0.9833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.1585 nM 9.8 Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... 37561958
Muscarinic acetylcholine receptor M3 Ki = 0.1995 nM 9.7 Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... 37561958
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 1.259 nM 8.9 Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... 37561958
Trachea IC50 = 2.512 nM 8.6 Bronchoconstriction activity in Sprague-Dawley rat trachea assessed as inhibitio... 37561958
Trachea IC50 = 3.162 nM 8.5 Bronchoconstriction activity in Sprague-Dawley rat trachea assessed as inhibitio... 37561958
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3.981 nM 8.4 Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... 37561958
Unchecked IC50 = 12.59 nM 7.9 Antiinflammatory activity against LPS-stimulated human PBMC cells assessed reduc... 37561958
Unchecked IC50 = 15.85 nM 7.8 Antiinflammatory activity against LPS-stimulated human PBMC cells assessed reduc... 37561958

Literature References

PubMed DOI Target Context # Activities
37561958 10.1021/acs.jmedchem.3c01012 ADMET 12
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

Data from ChEMBL 36 via Core Engine