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Compound Detail

CHEMBL394600

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CC(Cc1ccc(Oc2nonc2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394600
Phase Preclinical
Structure Type MOL
InChI Key JALNJHGDXYTHLQ-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
3.36
ALogP
10
HBA
4
HBD
155.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3O7S
MW 511.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.61

Activity Summary

EC50 2 meas. best 7.41
IC50 1 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 7.41 7.41 39.0 2
Liver microsomes
CHEMBL613694
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 39.0 nM 7.41 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 39.0 nM 7.41 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Liver microsomes IC50 = 57000.0 nM 4.24 Antioxidant activity in rat hepatic microsomal membrane 17845020

Literature References

PubMed DOI Target Context # Activities
17845020 10.1021/jm0704595 Beta-2 adrenergic receptor 4
17845020 10.1021/jm0704595 Liver microsomes 1

Data from ChEMBL 36 via Core Engine