Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5076637

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076637
Phase Preclinical
Structure Type MOL
InChI Key MPKFFZIONLBHKZ-IYBDJRMXSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

744.7
MW (Da)
6.45
ALogP
10
HBA
1
HBD
113.3
PSA (Ų)
0.09
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 C36H36Cl2FN3O7S
MW 744.67
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.47

Activity Summary

IC50 6 meas. best 9.2
Ki 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.0 9.9 0.1 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 9.2 9.2 0.6 2
Unchecked
CHEMBL612545
 IC50 9.0 8.75 1.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.1 nM 10.0 Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... 34142835
Muscarinic acetylcholine receptor M3 Ki = 0.1585 nM 9.8 Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... 34142835
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.631 nM 9.2 Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub... 34142835
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.631 nM 9.2 Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub... 34142835
Unchecked IC50 = 1.0 nM 9.0 Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... 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 Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... 34142835
Unchecked IC50 = 3.162 nM 8.5 Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... 34142835

Literature References

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

Data from ChEMBL 36 via Core Engine