BAY-179 |
BAY-179 : Inhibitor of Complex I
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| NDUFS2 |
|
Inhibitor
up to 1 uM
Selectivity
In Vitro Selectivity Assessment
Selectivity Assessment Description:
Selectivity within target family: Analog of BAY-179 shows selectivity against other complexes of the ...
In Cell Selectivity Assessment
Selectivity Assessment Description:
On target cell activity for cell-based targets: Active in cellular mechanistic assay demonstrating ...
Potency Cellular
In Vitro
NDUFS2
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? No
DOI Reference: 10.6019/CHEMBL4507313
In Vivo Validations
Rat
Dose: 0.2 mg/Kg
Route of delivery:
Intravenous
Plasma half life:
6.2 h
Systemic clearance:
0.4 (Blood) L/h/Kg
Area Under the Curve::
4.1 Kg*h/L
Volume of Distribution at Steady-State:
2.2 L/Kg
DOI Reference: 10.6019/CHEMBL4507313
Dose: 0.6 mg/Kg
Route of delivery:
Oral
Plasma half life:
6.2 h
Cmax:
0.23 kg/L
Tmax:
4-7 h
Area Under the Curve::
3.1 Kg*h/L
Bioavailability:
76 %
DOI Reference: 10.6019/CHEMBL4507313
Negative Control Compounds
BAY-070
Notes: BAY-070 inactive (IC50 >20 μM) in cellular assay. Off-targets in the GPCR scan are TMEM97 (Ki = 151.89 nM), SIGMAR1 (Ki = 1286.45 nM) and HTR2B (Ki =1582.15 nM).
Chemical Information
| Molecular Formula | C23H23N5OS |
| SMILEs | C1=CC2NC(CN3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)=NC2N=C1 |
| InChI | InChI=1S/C23H23N5OS/c1-2-6-19-16(4-1)12-20(29-19)18-14-30-23(26-18)15-7-10-28(11-8-15)13-21-25-17-5-3-9-24-22(17)27-21/h1-6,9,12,14-15,17,22H,7-8,10-11,13H2,(H,25,27) |
| Molecular weight | 417.16 Da |
| AlogP | 4.072700000000003 |
| HBond acceptors | 6 |
| HBond donors | 1 |
| Atoms | 53 |