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Compound Detail

CHEMBL208427

SOLABEGRON
🧪 Phase II
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🧪 Phase II
O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208427
Name SOLABEGRON
Phase Phase II
Structure Type MOL
InChI Key LLDXOPKUNJTIRF-QFIPXVFZSA-N

Known Names

Gw427353 Solabegron
3
Targets
6
Activities
2
Assay Types
19
PK Parameters
13
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

410.9
MW (Da)
4.44
ALogP
4
HBA
4
HBD
81.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -begron
USAN Year 2003

Extended Properties

Molecular Formula C23H23ClN2O3
MW 410.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.92

Mechanism of Action

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

Indications

Urinary Bladder, Overactive

Activity Summary

EC50 3 meas. best 8.4
Ki 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.4 8.4 4.0 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.4 6.4 398.1 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.9 5.9 1258.9 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 5.8 5.8 1584.9 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 5.4 5.4 3981.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 595.0 ng.hr.mL-1 Canis lupus familiaris
CL 2.4 mL.min-1.kg-1 Canis lupus familiaris
CL 18.1 mL.min-1.kg-1 Rattus norvegicus
CL 5.5 mL.min-1.kg-1 Macaca fascicularis
F 43.0 % Canis lupus familiaris
F 30.0 % Rattus norvegicus
F 46.0 % Macaca fascicularis
F 43.0 % Canis lupus familiaris
F 30.0 % Rattus norvegicus
F 46.0 % Macaca mulatta
T1/2 5.0 hr Canis lupus familiaris
T1/2 2.1 hr Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 3.3 hr Canis lupus familiaris
T1/2 4.5 hr Macaca fascicularis
T1/2 5.2 hr Macaca fascicularis
T1/2 2.1 hr Rattus norvegicus
T1/2 3.3 hr Canis lupus familiaris
T1/2 4.5 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 3.981 nM 8.4 Activity at human beta-3 adrenergic receptor expressed in CHO cells by stimulati... 16640337
Beta-1 adrenergic receptor Ki = 398.11 nM 6.4 Displacement of [125I]cyanopindolol from human cloned beta-1 adrenergic receptor... 16640337
Beta-2 adrenergic receptor EC50 = 1258.93 nM 5.9 Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulati... 16640337
Beta-2 adrenergic receptor Ki = 1584.89 nM 5.8 Displacement of [125I]cyanopindolol from human cloned beta-2 adrenergic receptor... 16640337
Beta-1 adrenergic receptor EC50 = 3981.07 nM 5.4 Activity at human beta-1 adrenergic receptor expressed in CHO cells by stimulati... 16640337

Literature References

PubMed DOI Target Context # Activities
16640337 10.1021/jm0509445 Mus musculus 12
16640337 10.1021/jm0509445 Canis familiaris 7
16640337 10.1021/jm0509445 Rattus norvegicus 6
16640337 10.1021/jm0509445 Cynomolgus monkey 6
16640337 10.1021/jm0509445 Beta-2 adrenergic receptor 3
16640337 10.1021/jm0509445 Beta-1 adrenergic receptor 3
16640337 10.1021/jm0509445 Beta-3 adrenergic receptor 2
16640337 10.1021/jm0509445 Beta-2 adrenergic receptor and beta-3 adrenergic receptor 2
16640337 10.1021/jm0509445 Adrenergic receptor beta; ADRB1 & ADRB3 2
18307290 10.1021/jm701324c Canis familiaris 2
18307290 10.1021/jm701324c Rattus norvegicus 2
18307290 10.1021/jm701324c Rhesus monkey 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine