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BI-3231 | BI-3231 : Inhibitor of HSD17B13
RATINGS:
Cellular Use: (1 reviews)

In Model Organisms: (1 reviews)
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
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Probe Summary

Targets Biochemical/Biophysical Potency Cellular Potency
HSD17B13
  • Ki:Ki = 0.7 ± 0.2 nM
  • ΔTm:16.7 K
  • IC50:11 ± 5 nM
Inhibitor
up to 1 uM

Selectivity

In Vitro Selectivity Assessment
Potency Assay Off-Target:
Selectivity within target family: hHSD17B11: IC50 > 10 µM (enzymatic assay). Selectivity outside tar ...

Potency
Cellular
In Vitro

HSD17B13

Mode of Action: Inhibitor

Structure-Activity-Relationship data available? Yes

DOI Reference: 10.1021/acs.jmedchem.2c01884

In Vivo Validations

Mouse
Dose: 5 uM/Kg
Route of delivery: Intravenous
Systemic clearance: 110 mL/min*Kg
Area Under the Curve:: 153 nM*h
Volume of Distribution at Steady-State: 1.4 L/Kg

DOI Reference: 10.1021/acs.jmedchem.2c01884

Dose: 50 uM/Kg
Route of delivery: Oral
Area Under the Curve:: 16 uM*h
Bioavailability: 10%

DOI Reference: 10.1021/acs.jmedchem.2c01884

Dose: 80 uM/Kg
Route of delivery: Subcutaneous
Area Under the Curve:: 136 nM*h
Bioavailability: 89%

DOI Reference: 10.1021/acs.jmedchem.2c01884

Negative Control Compounds

BI-0955
Notes: BI-0955: Ki = > 10 µM (Enzymatic hHSD17B13 assay); IC50 > 10 µM (Cellular hHSD17B13 assay); Eurofins Safety screen (44 targets): PTGS2 (COX2) (44% ctrl), HTR2B (45 % ctrl)
SMILES: CCN1C(C(C)=CN(Cc2nnc(c3ccc(c(c3F)OC)F)s2)C1=O)=O

Chemical Information

Molecular Formula C16H14F2N4O3S
SMILEs CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O
InChI InChI=1S/C16H14F2N4O3S/c1-3-22-15(24)8(2)6-21(16(22)25)7-11-19-20-14(26-11)9-4-5-10(17)13(23)12(9)18/h4-6,23H,3,7H2,1-2H3
Molecular weight 380.08 Da
AlogP 0.0
HBond acceptors 7
HBond donors 1
Atoms 40

Expert Reviews

by SERP
(on 7 Nov 2023 )
Cellular Use Rating
In Model Organisms
Jump-started by a hit from an MS-based screen of the entire 1.1 million compound BI diversity screening deck, Thamm et al. report a best-in-class HSD17B13 inhibitor BI-3231, along with its matched negative...
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