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Results for "

in silico

" in MedChemExpress (MCE) Product Catalog:
Targets Recommended:
Cat. No. Product Name Target Research Areas Chemical Structure
  • HY-155349
    AChE/BuChE-IN-4

    		Cholinesterase (ChE) Neurological Disease
    AChE/BuChE-IN-4(compound 4a) is aorally activeandbrain-penetrantmultitarget-directedAChE/BuChEinhibitor againstAChEandBuChE, with theIC50of 2.08 and 7.41 μM .
    AChE/BuChE-IN-4
  • HY-163380
    CA/MAO-B-IN-1

    		Carbonic Anhydrase Neurological Disease
    CA/MAO-B-IN-1 (Compound 78) is a dual inhibitor for human brain carbonic anhydrases (CA) and Monoamine Oxidase-B (MAO-B), with IC50s of 8.8 and 7.0 nM, respectively. CA/MAO-B-IN-1 reveals a human oral absorption of 71.9% through in silico prediction .
    CA/MAO-B-IN-1
  • HY-W157689
    IDE-IN-2

    		Proteolytic Enzyme IDE Infection Metabolic Disease Cancer
    IDE-IN-3 (Compound 4) is an inhibitor for insulin-degrading enzyme. IDE-IN-3 is predicted to have CYP3A4, CYP2C19, hERG, NADP+, HIF1α and histidine kinase inhibitory activities, and has potential biological activity in anti-diabetic, anti-tumor, anti-bacterial aspects, according to the in silico prediction .
    IDE-IN-2
  • HY-117413
    SR-17398

    		ULK Cancer
    SR-17398 is an inhibitor for Unc-51-Like Kinase 1 (ULK1) with an IC50 of 22.4 μM .
    SR-17398
  • HY-155241
    α-Amylase/α-Glucosidase-IN-4

    		Glycosidase Amylases Metabolic Disease
    α-Amylase/α-Glucosidase-IN-4 (compound 5) is a dual inhibitor of α-glucosidase (Glucosidase) and α-amylase (Amylases) with IC50s of 0.15 μM and 1.10 μM, respectively. α-Amylase/α-Glucosidase-IN-4 has potential antidiabetic activity .
    α-Amylase/α-Glucosidase-IN-4
  • HY-18298
    PD 173955 analog 1

    		EGFR Cancer
    PD 173955 analog 1 (Compound 26) is an analog of PD 173955 (HY-10395). PD 173955 analog 1 is an inhibitor for EGFR kinase, which exhibits antitumor and toxicological properties. PD 173955 analog 1 exhibits an in silico IC50 of 0.19 μM .
    PD 173955 analog 1
  • HY-161064
    DHFR-IN-15

    		Dihydrofolate reductase (DHFR) Cancer
    DHFR-IN-15 (compound 34) is a dihydrofolate reductase (DHFR) inhibitor with potential anticancer activity. DHFR-IN-15 effectively binds to DHFR in cells, reducing DHFR levels to 10 nM .
    DHFR-IN-15
  • HY-161063
    DHFR-IN-14

    		Dihydrofolate reductase (DHFR) Cancer
    DHFR-IN-14 (compound 32) is a pyrimethamine (Pyr)-type, dihydrofolate reductase (DHFR) inhibitor with potential anticancer activity .
    DHFR-IN-14
  • HY-172678
    PUC-10

    		5-HT Receptor mTOR Autophagy Neurological Disease
    PUC-10 is a 5-HT6 receptor antagonist with a Ki of 14.6 nM and an IC50 of 32 nM. In silico predictions suggest that PUC-10 is orally active and can cross the blood-brain barrier. PUC-10 can induce autophagy in SH-SY5Y cells by inhibiting the mTOR pathway. PUC-10 can be used in the research of neurological disorders .
    PUC-10
  • HY-157382
    AChE-IN-51

    		Cholinesterase (ChE) Amyloid-β MMP Neurological Disease
    AChE-IN-51 (compound 8C) is an orally active, non-competitive inhibitor of AChE and BChE (IC50: 84 nM, 97 nM). It also inhibits MMP-2 and amyloid Aβ1-42 aggregates (IC50: 724 nM, 302 nM). AChE-IN-51 has low cytotoxicity and in silico predicted blood-brain barrier permeability. Can be used for research on diseases such as Alzheimer's disease (AD) .
    AChE-IN-51
  • HY-161462
    ERK2/p38α MAPK-IN-1

    		ERK p38 MAPK Cancer
    ERK2/p38α MAPK-IN-1 (Compound 1, In silico Hit-2) is a potent and selective ERK2 and p38α MAPK inhibitor, with an IC50 of 82 μM for ERK2. ERK2/p38α MAPK-IN-1 binds to the allosteric site of ERK2 and p38α MAPK in distinct manners. ERK2/p38α MAPK-IN-1 can be used for the research of type 2 diabetes .
    ERK2/p38α MAPK-IN-1
  • HY-163879
    hMAO-B-IN-9

    		Monoamine Oxidase Reactive Oxygen Species Ferroptosis Neurological Disease
    hMAO-B-IN-9 (Compound 25c) is a non-competitive inhibitor for monoamine oxidase B (MAO-B) with an IC50 of 1.58 µM (hMAO-B). hMAO-B-IN-9 forms complex with iron ions as a chelator, and inhibits Erastin (HY-15763)-induced ferroptosis. hMAO-B-IN-9 exhibits antioxidant activity by downregulating the level of reactive oxygen species (ROS). hMAO-B-IN-9 improves cognitive function in mice, without significant toxicity (30 mg/kg). hMAO-B-IN-9 is blood-brain barrier permeable, according to the in silico prediction .
    hMAO-B-IN-9

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