General
Preferred name
KHK-IN-1
Synonyms
CHEMBL2017214 ()
KHK-IN-8 ()
Ketohexokinase inhibitor 8 ()
ketohexokinase inhibitor ()
KHK-IN-1 (hydrochloride) ()
KHK-IN-1 hydrochloride ()
P&D ID
PD062700
CAS
1303469-70-6
1303470-48-5
Tags
available
probe
Probe info
Probe type
calculated probe
experimental probe
Probe sources
Chemical Probes.org
High-quality chemical probes
Tool Compound Set
Probe targets
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
PRICE 298
DESCRIPTION KHK-IN-1 hydrochloride (compound 8) is a selective and cell membrane permeable ketohexokinase (KHK) inhibitor (IC50=12 nM; F=34%). KHK-IN-1 hydrochloride inhibits the production of F1P in HepG2 cell lysates (IC>sub>50=400 nM). KHK-IN-1 hydrochloride has potential for the study of diabetes and obesity[1].
PRICE 1370
DESCRIPTION KHK-IN-1 hydrochloride is a selective, cell-permeable, and efficient hexokinase (KHK) inhibitor, useful for studying diabetes and obesity.
MOA Inhibitor (Chemical Probes.org)
DESCRIPTION KHK-IN-1, a pyrimidinopyrimidine derivative, is a ketohexokinase inhibitor that could have probable effect against diabetes and obesity by acting on Asp-27B in the ATP-binding region at some extent. (BOC Sciences Bioactive Compounds)
DESCRIPTION KHK-IN-1 (KHK-IN-8) is a selective and cell membrane permeable inhibitor of ketohexokinase (KHK, IC50=12 nM; F=34%). KHK-IN-1 inhibits F1P production in HepG2 cell lysates with IC50 of 400 nM. KHK-IN-1 has potential for the study of obesity and diabetes. (TargetMol Bioactive Compound Library)
DESCRIPTION The hydrochloride salt form of KHK-IN-1 which is a ketohexokinase inhibitor that could have probable effect against diabetes and obesity by acting on Asp-27B in the ATP-binding region at some extent. (BOC Sciences Bioactive Compounds)
Compound Sets
11
BOC Sciences Bioactive Compounds
khk-in-1-cas-1303469-70-6-item-474457
khk-in-1-hydrochloride-cas-1303470-48-5-item-474458
Chemical Probes.org
khk-in-1
CZ-OPENSCREEN Bioactive Library
Drug Repurposing Hub
High-quality chemical probes
PD062700
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL2017214
Mcule NIBR MoA Box Subset
MCULE-5619911005
MedChem Express Bioactive Compound Library
HY-12841A
Novartis Chemogenetic Library (NIBR MoA Box)
TargetMol Bioactive Compound Library
T15660
Tool Compound Set
External IDs
16
Properties
(calculated by RDKit )
Molecular Weight
422.2
Hydrogen Bond Acceptors
9
Hydrogen Bond Donors
3
Rotatable Bonds
7
Ring Count
5
Aromatic Ring Count
3
cLogP
3.12
TPSA
90.89
Fraction CSP3
0.43
Chiral centers
0.0
Largest ring
6.0
QED
0.5
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Target
Ketohexokinase
Ketohexokinase (KHK)
KHK
Member status
member
MOA
Hexokinase inhibitor
Pathway
Metabolic Enzyme/Protease
Solubility
10 mM in DMSO
Target class
Kinase
Target subclass
Carbohydrate kinase
Source data