BI-113823 |
BI-113823 : Antagonist of BDKRB1
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| BDKRB1 |
|
|
Antagonist
100 nM
Selectivity
In Vitro Selectivity Assessment
Potency Assay Off-Target:
Selectivity within target family:
Radioligand binding assay at 10 µM: hBDKRB2 Ki > 10 µM
Selectivit ...
Potency Cellular
In Vitro
BDKRB1
Mode of Action: Antagonist
Structure-Activity-Relationship data available? No
DOI Reference: 10.1371/journal.pone.0051151
In Vivo Validations
Mouse
Dose: 10 mg/Kg IV, 40 mg/Kg PO
Route of delivery:
Intravenous, Oral
Systemic clearance:
73% QH
Cmax:
3100 nM
Tmax:
0.3 h
Area Under the Curve::
7240 (nmol·h)/L
Bioavailability:
40%
Volume of Distribution at Steady-State:
7.4 L/Kg
DOI Reference: 10.1371/journal.pone.0051151
Rat
Dose: 10 mg/Kg IV and PO
Route of delivery:
Intravenous, Oral
Systemic clearance:
137 % QH
Cmax:
1230 nM
Tmax:
0.5 h
Area Under the Curve::
2390 (nmol·h)/L
Bioavailability:
37%
Volume of Distribution at Steady-State:
9.4 L/Kg
DOI Reference: 10.1371/journal.pone.0051151
Negative Control Compounds
CANSAR4208957
Notes: BI-5832: Radioligand binding assay at 10 µM: hBDKRB1 (Ki = 431 nM); Cellular assay: IC50 = 699 nM; Eurofins SafteyScreen (44 targets) at 10 µM: clean except for OPRK1 (58 % inh.)
Chemical Information
| Molecular Formula | C26H44N4O5S |
| SMILEs | COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)[C@H]2CCC[C@@H](N3CCN(C)CC3)C2)c(C)c1 |
| InChI | InChI=1S/C26H44N4O5S/c1-20-16-24(34-6)17-21(2)26(20)36(32,33)28(4)14-15-35-19-25(31)29(5)22-8-7-9-23(18-22)30-12-10-27(3)11-13-30/h16-17,22-23H,7-15,18-19H2,1-6H3/t22-,23+/m0/s1 |
| Molecular weight | 524.30 Da |
| AlogP | 0.0 |
| HBond acceptors | 9 |
| HBond donors | -- |
| Atoms | 80 |