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Compound Detail

CHEMBL1830486

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O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNC[C@H](O)COc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1830486
Phase Preclinical
Structure Type MOL
InChI Key VTORCSYJQIXGAT-NLOSWMTRSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

833.8
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H50BF2N5O5S
MW 833.81

Activity Summary

Kd 7 meas. best 9.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Kd 9.56 9.35 0.3 2
Beta-1 adrenergic receptor
CHEMBL213
 Kd 7.87 7.3633 13.5 3
Beta-3 adrenergic receptor
CHEMBL246
 Kd 6.91 6.865 123.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 0.2754 nM 9.56 Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-... 21870877
Beta-2 adrenergic receptor Kd = 0.7244 nM 9.14 Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed i... 21870877
Beta-1 adrenergic receptor Kd = 13.49 nM 7.87 Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in cime... 21870877
Beta-1 adrenergic receptor Kd = 33.11 nM 7.48 Displacement of [3H]-CGP 12177 from human beta-1 adrenergic receptor expressed i... 21870877
Beta-3 adrenergic receptor Kd = 123.03 nM 6.91 Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed i... 21870877
Beta-3 adrenergic receptor Kd = 151.36 nM 6.82 Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-s... 21870877
Beta-1 adrenergic receptor Kd = 181.97 nM 6.74 Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP ... 21870877

Literature References

PubMed DOI Target Context # Activities
21870877 10.1021/jm2008562 Beta-1 adrenergic receptor 3
21870877 10.1021/jm2008562 Beta-3 adrenergic receptor 2
21870877 10.1021/jm2008562 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine