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Compound Detail

CHEMBL5074599

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

Basic Information

ChEMBL ID CHEMBL5074599
Phase Preclinical
Structure Type MOL
InChI Key OAWZSUHVKPQVIU-IYBDJRMXSA-N
5
Targets
11
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

726.7
MW (Da)
6.31
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 C36H37Cl2N3O7S
MW 726.68
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.35

Activity Summary

IC50 8 meas. best 9.0
Ki 3 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.2 10.05 0.1 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.7 9.7 0.2 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 IC50 9.0 8.85 1.0 2
Unchecked
CHEMBL612545
 IC50 9.0 8.8 1.0 4
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.8 8.8 1.6 2

Pharmacokinetic Data

Parameter Value Units Species
CL 213.0 mL.min-1.g-1 Homo sapiens
CL 126.0 mL.min-1.g-1 Rattus norvegicus
T1/2 13.7 hr Homo sapiens
T1/2 29.47 hr Homo sapiens
T1/2 0.1833 hr Homo sapiens
T1/2 0.15 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.0631 nM 10.2 Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... 34142835
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 M2 Ki = 0.1995 nM 9.7 Displacement of [3H]-N-methyl Scopolamine Chloride from human M2 receptor membra... 34142835
Unchecked IC50 = 1.0 nM 9.0 Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... 34142835
Muscarinic acetylcholine receptor M3 IC50 = 1.0 nM 9.0 Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibit... 34142835
Unchecked IC50 = 1.259 nM 8.9 Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... 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
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
Unchecked IC50 = 1.585 nM 8.8 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 34142835
Muscarinic acetylcholine receptor M3 IC50 = 1.995 nM 8.7 Antagonist activity at muscarinic M3 receptor in rat trachea assessed as inhibit... 34142835
Unchecked IC50 = 3.162 nM 8.5 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 34142835

Literature References

PubMed DOI Target Context # Activities
34142835 10.1021/acs.jmedchem.1c00204 ADMET 11
34142835 10.1021/acs.jmedchem.1c00204 Muscarinic acetylcholine receptor M3 6
34142835 10.1021/acs.jmedchem.1c00204 Cavia porcellus 6
34142835 10.1021/acs.jmedchem.1c00204 Unchecked 4
34142835 10.1021/acs.jmedchem.1c00204 3',5'-cyclic-AMP phosphodiesterase 4B 2
34142835 10.1021/acs.jmedchem.1c00204 Rattus norvegicus 2
34142835 10.1021/acs.jmedchem.1c00204 No relevant target 1
34142835 10.1021/acs.jmedchem.1c00204 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine