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

CHEMBL5408238

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(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408238
Phase Preclinical
Structure Type MOL
InChI Key YPVDFQGJKYMNFO-HSNGWMLHSA-N
4
Targets
8
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names

Molecular Properties

756.7
MW (Da)
5.46
ALogP
11
HBA
2
HBD
133.5
PSA (Ų)
0.10
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H39Cl2N3O8S
MW 756.71
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -0.21

Activity Summary

IC50 6 meas. best 9.3
Ki 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.7 9.45 0.2 2
3',5'-cyclic-AMP phosphodiesterase 4B
CHEMBL275
 IC50 9.3 9.25 0.5 2
Unchecked
CHEMBL612545
 IC50 9.3 9.25 0.5 2
Trachea
CHEMBL4296542
 IC50 8.4 7.9 4.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 331.0 mL.min-1.g-1 Homo sapiens
CL 196.0 mL.min-1.g-1 Homo sapiens
CL 32.0 mL.min-1.g-1 Rattus norvegicus
CL 189.0 mL.min-1.g-1 Rattus norvegicus
T1/2 1.317 hr Homo sapiens
T1/2 1.3 hr Homo sapiens
T1/2 1.367 hr Rattus norvegicus
T1/2 1.383 hr Rattus norvegicus
T1/2 4.0 hr Homo sapiens
T1/2 4.0 hr Homo sapiens
T1/2 2.1 hr Rattus norvegicus
T1/2 1.95 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.1995 nM 9.7 Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... 37561958
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.5012 nM 9.3 Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... 37561958
Unchecked IC50 = 0.5012 nM 9.3 Antiinflammatory activity against LPS-stimulated human PBMC cells assessed reduc... 37561958
3',5'-cyclic-AMP phosphodiesterase 4B IC50 = 0.631 nM 9.2 Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... 37561958
Unchecked IC50 = 0.631 nM 9.2 Antiinflammatory activity against LPS-stimulated human PBMC cells assessed reduc... 37561958
Muscarinic acetylcholine receptor M3 Ki = 0.631 nM 9.2 Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... 37561958
Trachea IC50 = 3.981 nM 8.4 Bronchoconstriction activity in Sprague-Dawley rat trachea assessed as inhibitio... 37561958
Trachea IC50 = 39.81 nM 7.4 Bronchoconstriction activity in Sprague-Dawley rat trachea assessed as inhibitio... 37561958

Literature References

PubMed DOI Target Context # Activities
37561958 10.1021/acs.jmedchem.3c01012 ADMET 12
37561958 10.1021/acs.jmedchem.3c01012 Rattus norvegicus 7
37561958 10.1021/acs.jmedchem.3c01012 Unchecked 3
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

Data from ChEMBL 36 via Core Engine