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Compound Detail

CHEMBL279260

RAFABEGRON
🧪 Phase II
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🧪 Phase II
C[C@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279260
Name RAFABEGRON
Phase Phase II
Structure Type MOL
InChI Key FHEYFIGWYQJVDR-ACJLOTCBSA-N

Known Names

AD-9677 Aj-9677 Rafabegron TAK-677
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
4
Known Names
1
Mechanisms

Molecular Properties

402.9
MW (Da)
3.54
ALogP
4
HBA
4
HBD
94.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -begron

Extended Properties

Molecular Formula C21H23ClN2O4
MW 402.88
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.62

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Beta-3 adrenergic receptor agonist AGONIST Beta-3 adrenergic receptor ✓ ✓

Activity Summary

EC50 4 meas. best 10.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 10.8 10.505 0.0 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.19 8.19 6.4 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.016 nM 10.8 Agonistic activity against human Beta-3 adrenergic receptor as cAMP accumulation... 12657269
Beta-3 adrenergic receptor EC50 = 0.062 nM 10.21 Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAM... 12657269
Beta-1 adrenergic receptor EC50 = 6.4 nM 8.19 Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP ac... 12657269
Beta-2 adrenergic receptor EC50 = 13.0 nM 7.89 Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP ac... 12657269

Literature References

PubMed DOI Target Context # Activities
12657269 10.1016/s0960-894x(03)00073-8 Beta-3 adrenergic receptor 4
12657269 10.1016/s0960-894x(03)00073-8 Beta-2 adrenergic receptor 2
12657269 10.1016/s0960-894x(03)00073-8 Beta-1 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine