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Compound Detail

CHEMBL5076558

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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076558
Phase Preclinical
Structure Type MOL
InChI Key AFCWMWBOATWMJV-KHOVPCMASA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

720.6
MW (Da)
6.25
ALogP
9
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 C38H39Cl2N3O7
MW 720.65
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.19

Activity Summary

IC50 8 meas. best 9.5
Ki 3 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.8 9.6333 0.2 3
3',5'-cyclic phosphodiesterase
CHEMBL2363066
 IC50 9.5 9.5 0.3 1
Unchecked
CHEMBL612545
 IC50 9.1 8.76 0.8 5
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 8.4 8.25 4.0 2

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-methyl Scopolamine Chloride from human M3 receptor membra... 34142835
Muscarinic acetylcholine receptor M3 Ki = 0.1995 nM 9.7 Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... 34142835
3',5'-cyclic phosphodiesterase IC50 = 0.3162 nM 9.5 Inhibition of PDE4 in human U-937 cells assessed as reduction in cAMP level by L... 34142835
Muscarinic acetylcholine receptor M3 Ki = 0.3981 nM 9.4 Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... 34142835
Unchecked IC50 = 0.7943 nM 9.1 Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... 34142835
Unchecked IC50 = 1.0 nM 9.0 Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... 34142835
Unchecked IC50 = 1.259 nM 8.9 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 34142835
Unchecked IC50 = 2.512 nM 8.6 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 34142835
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 3.981 nM 8.4 Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub... 34142835
Unchecked IC50 = 6.31 nM 8.2 Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... 34142835
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 7.943 nM 8.1 Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub... 34142835

Literature References

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

Data from ChEMBL 36 via Core Engine