BI-9787 |
BI-9787 : Inhibitor of KHK
Probe Summary
Selectivity
Potency
In Vivo
Control Compounds
Chemical Information
References
Vendors
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Probe Summary
| Targets | Biochemical/Biophysical Potency | Cellular Potency |
|---|---|---|
| KHK |
|
|
Inhibitor
up to 1 uM
Selectivity
In Vitro Selectivity Assessment
Potency Assay Off-Target:
BI-9787 was tested on 44 targets in a selectivity panel and showed ≥100 fold selectivity for 43 targ ...
Potency Cellular
In Vitro
KHK
Mode of Action: Inhibitor
Structure-Activity-Relationship data available? No
DOI Reference: 10.1016/j.bmcl.2024.129930
In Vivo Validations
Rat
Dose: 0.5 mg/Kg IV, 5 mg/Kg PO
Route of delivery:
Intravenous, Oral
Plasma half life:
MRT 2 h
Systemic clearance:
22% QH
Cmax:
2620 nM
Tmax:
0.4 h
Bioavailability:
68%
Volume of Distribution at Steady-State:
1.8 L/Kg
DOI Reference: 10.1016/j.bmcl.2024.129930
Negative Control Compounds
canSAR4208972
Notes: Bi-2817 (cpd 9) shows an IC50 >5000 nM Kinase activity of recombinant His-tagged KHK and IC50 >12000 in Cellular assay.
Chemical Information
| Molecular Formula | C24H29F2N5O2S |
| SMILEs | CSc1ccc(C[C@H](C)C(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)F)c1C#N |
| InChI | InChI=1S/C24H29F2N5O2S/c1-14(24(32)33)9-15-5-6-20(34-4)19(10-15)28-23-18(12-27)17(22(25)26)11-21(29-23)31-8-7-16(13-31)30(2)3/h5-6,10-11,14,16,22H,7-9,13H2,1-4H3,(H,28,29)(H,32,33)/t14-,16-/m0/s1 |
| Molecular weight | 489.20 Da |
| AlogP | 4.759880000000003 |
| HBond acceptors | 7 |
| HBond donors | 2 |
| Atoms | 63 |
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