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Compound Detail

CHEMBL1193886

ERSENTILIDE
🧪 Phase II
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🧪 Phase II
CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCOc2ccc(-n3ccnc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1193886
Name ERSENTILIDE
Phase Phase II
Structure Type MOL
InChI Key QZWUQVSQIFFFKY-IBGZPJMESA-N

Known Names

CK-3579 CK3579 Ersentilida Ersentilide HE-93 HE93
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
6
Known Names

Molecular Properties

446.5
MW (Da)
1.65
ALogP
8
HBA
3
HBD
114.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -ilide

Extended Properties

Molecular Formula C21H26N4O5S
MW 446.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.54

Activity Summary

IC50 4 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 IC50 5.8 5.71 1600.0 2
Beta-2 adrenergic receptor
CHEMBL2289
 IC50 4.33 4.315 46500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor IC50 = 1600.0 nM 5.8 Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in an... 1976812
Beta-1 adrenergic receptor IC50 = 2400.0 nM 5.62 Tested for Beta-1 adrenergic receptor selectivity in canine cardiac tissue in an... 1976812
Beta-2 adrenergic receptor IC50 = 46500.0 nM 4.33 Beta2-receptor selectivity in canine lung tissue in anesthetized dogs 1976812
Beta-2 adrenergic receptor IC50 = 50000.0 nM 4.3 Beta2-receptor selectivity in canine lung tissue in anesthetized dogs 1976812

Literature References

PubMed DOI Target Context # Activities
1976812 10.1021/jm00172a033 Canis familiaris 15
1976812 10.1021/jm00172a033 Beta-1 adrenergic receptor 2
1976812 10.1021/jm00172a033 Beta-2 adrenergic receptor 2
1976812 10.1021/jm00172a033 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine