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Compound Detail

CHEMBL244687

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CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244687
Phase Preclinical
Structure Type MOL
InChI Key RELXGTOYBSZOIJ-UHFFFAOYSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

527.6
MW (Da)
2.60
ALogP
10
HBA
4
HBD
169.1
PSA (Ų)
0.22
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 C25H25N3O8S
MW 527.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.40

Activity Summary

EC50 10 meas. best 7.85
IC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL3754
 EC50 7.85 6.915 14.0 4
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 7.77 6.5867 17.0 6
Liver microsomes
CHEMBL613694
 IC50 4.87 4.87 13500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 14.0 nM 7.85 Vasodilating activity against phenylephrine-induced contractions in rat thoracic... 17845020
Beta-2 adrenergic receptor EC50 = 14.0 nM 7.85 Vasodilating activity against phenylephrine-induced contractions in rat thoracic... 17845020
Beta-2 adrenergic receptor EC50 = 17.0 nM 7.77 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 18.0 nM 7.75 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 250.0 nM 6.6 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 440.0 nM 6.36 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 860.0 nM 6.07 Vasodilating activity against phenylephrine-induced contraction in rat thoracic ... 17845020
Beta-2 adrenergic receptor EC50 = 1300.0 nM 5.89 Vasodilating activity against phenylephrine-induced contraction in rat thoracic ... 17845020
Beta-2 adrenergic receptor EC50 = 2900.0 nM 5.54 Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings asses... 17845020
Beta-2 adrenergic receptor EC50 = 3200.0 nM 5.5 Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings asses... 17845020
Liver microsomes IC50 = 13500.0 nM 4.87 Antioxidant activity in rat hepatic microsomal membrane 17845020

Literature References

PubMed DOI Target Context # Activities
17845020 10.1021/jm0704595 Beta-2 adrenergic receptor 10
17845020 10.1021/jm0704595 Unchecked 2
17845020 10.1021/jm0704595 Liver microsomes 1

Data from ChEMBL 36 via Core Engine