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Compound Detail

CHEMBL395082

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Cc1c(COc2ccc(CC(C)NCC(O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395082
Phase Preclinical
Structure Type MOL
InChI Key QBYBQBZWPRJWRE-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
1.86
ALogP
8
HBA
4
HBD
134.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O6
MW 415.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.17

Activity Summary

EC50 8 meas. best 6.66
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 6.66 5.6067 220.0 6
Beta-2 adrenergic receptor
CHEMBL3754
 EC50 4.75 4.725 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 220.0 nM 6.66 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 230.0 nM 6.64 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 1200.0 nM 5.92 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 1300.0 nM 5.89 Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings asse... 17845020
Beta-2 adrenergic receptor EC50 = 18000.0 nM 4.75 Vasodilating activity against phenylephrine-induced contractions in rat thoracic... 17845020
Beta-2 adrenergic receptor EC50 = 20000.0 nM 4.7 Vasodilating activity against phenylephrine-induced contractions in rat thoracic... 17845020
Beta-2 adrenergic receptor EC50 = 54000.0 nM 4.27 Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings asses... 17845020
Beta-2 adrenergic receptor EC50 = 55000.0 nM 4.26 Agonist activity at adrenergic beta2 receptor in guinea pig tracheal rings asses... 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