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Compound Detail

CHEMBL1830487

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

Basic Information

ChEMBL ID CHEMBL1830487
Phase Preclinical
Structure Type MOL
InChI Key SMVONLFCHHISHK-KRSGOESDSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

889.9
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H58BF2N5O5S
MW 889.92

Activity Summary

Kd 7 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Kd 8.76 8.455 1.7 2
Beta-1 adrenergic receptor
CHEMBL213
 Kd 7.28 6.7033 52.5 3
Beta-3 adrenergic receptor
CHEMBL246
 Kd 7.17 7.01 67.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 1.738 nM 8.76 Antagonist activity at human beta-2 adrenergic receptor expressed in salbutamol-... 21870877
Beta-2 adrenergic receptor Kd = 7.079 nM 8.15 Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed i... 21870877
Beta-1 adrenergic receptor Kd = 52.48 nM 7.28 Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in cime... 21870877
Beta-3 adrenergic receptor Kd = 67.61 nM 7.17 Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed i... 21870877
Beta-3 adrenergic receptor Kd = 141.25 nM 6.85 Antagonist activity at human beta-3 adrenergic receptor expressed in fenoterol-s... 21870877
Beta-1 adrenergic receptor Kd = 186.21 nM 6.73 Displacement of [3H]-CGP 12177 from human beta-1 adrenergic receptor expressed i... 21870877
Beta-1 adrenergic receptor Kd = 794.33 nM 6.1 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 4
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