AEP-IN-3 |
AEP-IN-3 : Inhibitor of LGMN
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| LGMN |
|
|
Inhibitor
1 µM
up to 5 μM
Selectivity
In Vitro Selectivity Assessment
Potency Assay Off-Target:
CEREP protease screen @ 10 uM, with clone to no inhibition of Caspase 3 and Cathepsin S.
Selectivity Assessment Description:
radiometric-based biochemical counter screen panel assay against other proteases/peptidases
In Vitro Selectivity Assessment
Potency Assay Off-Target:
hERG inhibition assay
Selectivity Assessment Description:
No hERG inhibition
In Vitro Selectivity Assessment
Potency Assay Off-Target:
GSH adduct formation
Selectivity Assessment Description:
No flag
Potency Cellular
In Vitro
LGMN
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? Yes
DOI Reference: 10.1021/acs.jmedchem.3c01804
In Vivo Validations
Mouse
Dose: 1 mg/kg
Route of delivery:
Intravenous
Plasma half life:
0.94 hr
Systemic clearance:
10.8 mL/min/kg
Fb :
19%
Volume of Distribution at Steady-State:
0.73 L/kg
DOI Reference: 10.1021/acs.jmedchem.3c01804
Dose: 20 mg/kg
Route of delivery:
Oral
Bioavailability:
83%
DOI Reference: 10.1021/acs.jmedchem.3c01804
Negative Control Compounds
canSAR7067859
Notes: AEP-6C is 1.127 uM,144 fold less potent compared to AEP-18 (7.8 nM) in recombinant protein assay J. Med. Chem. 2023, 66, 24, 17026–17043 https://doi.org/10.1021/acs.jmedchem.3c01804
Chemical Information
| Molecular Formula | C21H21F4N3O4 |
| InChI | InChI=1S/C21H21F4N3O4/c1-2-14(10-17(26)29)27-18(30)16-9-13(22)11-28(16)19(31)20(7-8-20)12-3-5-15(6-4-12)32-21(23,24)25/h1,3-6,13-14,16H,7-11H2,(H2,26,29)(H,27,30)/t13-,14-,16+/m1/s1 |
| Molecular weight | 455.15 Da |
| AlogP | 0.0 |
| HBond acceptors | 7 |
| HBond donors | 3 |
| Atoms | 53 |