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Compound Detail

CHEMBL4238084

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CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4238084
Phase Preclinical
Structure Type MOL
InChI Key AWIONHVPTYTSHZ-DEOSSOPVSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
2.70
ALogP
6
HBA
4
HBD
116.8
PSA (Ų)
0.27
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31N3O5S
MW 497.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.23

Activity Summary

EC50 6 meas. best 8.35
Kd 3 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.35 8.135 4.5 2
Beta-3 adrenergic receptor
CHEMBL246
 Kd 8.17 8.17 6.8 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 7.13 7.13 74.1 1
Beta-1 adrenergic receptor
CHEMBL213
 Kd 6.47 6.47 338.8 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.42 6.235 380.2 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.0 4.815 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 4.467 nM 8.35 Agonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co... 36495629
Beta-3 adrenergic receptor Kd = 6.761 nM 8.17 Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-3 adrenergic receptor EC50 = 11.91 nM 7.92 Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells... 29574204
Beta-2 adrenergic receptor Kd = 74.13 nM 7.13 Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-1 adrenergic receptor Kd = 338.84 nM 6.47 Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-1 adrenergic receptor EC50 = 380.19 nM 6.42 Agonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co... 36495629
Beta-1 adrenergic receptor EC50 = 889.0 nM 6.05 Antagonist activity at human beta1 adrenergic receptor expressed in HEK293 cells... 29574204
Beta-2 adrenergic receptor EC50 = 10000.0 nM 5.0 Agonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells co... 36495629
Beta-2 adrenergic receptor EC50 = 23490.0 nM 4.63 Antagonist activity at human beta2 adrenergic receptor expressed in HEK293 cells... 29574204

Literature References

PubMed DOI Target Context # Activities
36495629 10.1016/j.ejmech.2022.114961 Beta-1 adrenergic receptor 3
36495629 10.1016/j.ejmech.2022.114961 Beta-2 adrenergic receptor 3
36495629 10.1016/j.ejmech.2022.114961 Beta-3 adrenergic receptor 3
29574204 10.1016/j.ejmech.2018.03.032 Beta-3 adrenergic receptor 2
29574204 10.1016/j.ejmech.2018.03.032 Unchecked 2
29574204 10.1016/j.ejmech.2018.03.032 Beta-2 adrenergic receptor 1
29574204 10.1016/j.ejmech.2018.03.032 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine