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Compound Detail

CHEMBL5434276

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COc1ccc(S(=O)(=O)NCCCCCCNC[C@H](O)COc2ccc3ccc(=O)oc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434276
Phase Preclinical
Structure Type MOL
InChI Key GTYBNRJMUXGTKC-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
2.67
ALogP
8
HBA
3
HBD
127.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O7S
MW 504.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.47

Activity Summary

Kd 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Kd 5.8 5.8 1584.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 1584.89 nM 5.8 Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells... 36495629

Literature References

PubMed DOI Target Context # Activities
36495629 10.1016/j.ejmech.2022.114961 Beta-1 adrenergic receptor 1
36495629 10.1016/j.ejmech.2022.114961 Beta-2 adrenergic receptor 1
36495629 10.1016/j.ejmech.2022.114961 Beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine