BI-5121 |
BI-5121 : Antagonist of HCRTR1
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| HCRTR1 |
|
|
Antagonist
up to 100 nM
Selectivity
In Vitro Selectivity Assessment
Potency Assay Off-Target:
Eurofins radio-displacement assay (HCRTR2 binding): IC50 = 140 nM (> 40 fold selectivity), OX2 (HCRT ...
In Vitro Selectivity Assessment
Potency Assay Off-Target:
Eurofins SafteyScreen (47 targets) at 10 µM: BI-5121 was tested against 47 class A GPCRs in a
select ...
In Vitro Selectivity Assessment
Potency Assay Off-Target:
BI-5121 shows a >40-fold selectivity in a binding
assay and 39-fold selectivity in a functional,
cel ...
Potency Cellular
In Vitro
HCRTR1
Mode of Action: Antagonist
Structure-Activity-Relationship data available? Yes
Other Reference: peer reviewed at SGC
In Vivo Validations
Mouse
Dose: 4.5 mg/Kg IV, 2 mg/Kg PO
Route of delivery:
Intravenous, Oral
Systemic clearance:
37.8% QH
Cmax:
1036 nM
Tmax:
0.4 h
Bioavailability:
66%
Volume of Distribution at Steady-State:
1 L/Kg
Other Reference: peer reviewed at SGC
Rat
Dose: 4.5 mg/Kg IV, PO
Route of delivery:
Intravenous, Oral
Systemic clearance:
23.6% QH
Cmax:
2160 nM
Tmax:
1.4 h
Bioavailability:
52%
Volume of Distribution at Steady-State:
1.6 L/Kg
Other Reference: peer reviewed at SGC
Negative Control Compounds
canSAR7437558
Notes: BI-6199: Eurofins radio-displacement assay: HCRTR1 binding (IC50 = 2.3 µM), HCRTR2 binding (IC50 > 10 µM), ANTA IP1: OX1 (HCRTR1) (IC50 = 1.1 µM), OX2 (HCRTR2) (IC50 = 8.2 µM); Eurofins SafteyScreen (44 targets) at 10 µM: clean, except for OPRK1 with 44 % inhibition
Chemical Information
| Molecular Formula | C21H20F4N6O |
| SMILEs | CCN(C(=O)c1cccc(F)c1-c1ncccn1)[C@@H](C)CNc1ncc(C(F)(F)F)cn1 |
| InChI | InChI=1S/C21H20F4N6O/c1-3-31(13(2)10-28-20-29-11-14(12-30-20)21(23,24)25)19(32)15-6-4-7-16(22)17(15)18-26-8-5-9-27-18/h4-9,11-13H,3,10H2,1-2H3,(H,28,29,30)/t13-/m0/s1 |
| Molecular weight | 448.16 Da |
| AlogP | 4.0542000000000025 |
| HBond acceptors | 7 |
| HBond donors | 1 |
| Atoms | 52 |