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Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!2025-02-06
22 Results for "
In silico
" in MedChemExpress (MCE) Product Catalog:
Products (22)
22 Results for "In silico" in MCE Product Catalog:
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1 Cited Publications
Cat. No.: HY-W157689
CAS No.: 49619-58-1
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IDE-IN-2 (Compound 4) is an inhibitor for insulin-degrading enzyme. IDE-IN-2 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 .
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Flavonoids Other Diseases Rosaceae Cerasus yedoensis (Mats.) Yü et Li Plants Disease Research Fields Isoflavones
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Cat. No.: HY-18298
CAS No.: 185039-99-0
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 .
Cat. No.: HY-178955
EGFR-IN-182 (Compound 4) is an EGFR inhibitor with an IC50 value of 199 nM. EGFR-IN-182 inhibits HSP90 and PI3K, with IC50 values of 5.007 and 13.596 μM respectively. EGFR-IN-182 exhibits strong anti-proliferative activity against MCF-7 and MDA-MB-231 cells. EGFR-IN-182 downregulates Cyclin D1, inducing cell cycle arrest; it enhances the activity of caspase-9, inducing cell apoptosis. EGFR-IN-182 downregulates the expressions of ERK and AKT. EGFR-IN-182 can be used for research on breast cancer .
Cat. No.: HY-161462
CAS No.: 1016427-72-7
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 .
Cat. No.: HY-155241
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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 .
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AChE/BuChE-IN-4(compound 4a) is a multitarget-directed AChE/BuChE inhibitor againstAChEandBuChE, with the IC50 of 2.08 and 7.41 μM .
Cat. No.: HY-178924
Antibacterial agent 298 exhibits significant antibacterial activity against Pseudomonas putida (ATCC 25922) with an IC50 4.48 µg/mL. Antibacterial agent 298 shows strong antibiofilm activity. Antibacterial agent 298 also inhibits approximately 50% of biofilm formation in L. lactis and P. putida. Antibacterial agent 298 can be used for the study of Bacterial infections caused by multidrug-resistant bacteria (MDR) .
Cat. No.: HY-161063
CAS No.: 3049475-29-5
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DHFR-IN-14 (compound 32) is a pyrimethamine (Pyr)-type, dihydrofolate reductase (DHFR) inhibitor with potential anticancer activity .
Cat. No.: HY-161064
CAS No.: 3049475-31-9
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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 .
Cat. No.: HY-163380
CAS No.: 3038173-64-4
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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 .
Cat. No.: HY-157382
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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) .
Cat. No.: HY-172678
CAS No.: 2064126-76-5
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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 .
Cat. No.: HY-163879
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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 .
Cat. No.: HY-179487
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α-Glucosidase-IN-102 (Compound 8e) is a competitive inhibitor of α-glucosidase with an IC50 value of 36.2 μM. α-Glucosidase-IN-102 can be used for research on diabetes .
Cat. No.: HY-179699
Procaspase-3 activator 1 is a potent procaspase-3 activator. Procaspase-3 activator directly activates procaspase-3 through zinc chelation, thereby inducing apoptosis and inhibiting cancer cell proliferation. Procaspase-3 activator 1 can be used for the research of non-small cell lung cancer (NSCLC) and melanoma .
Cat. No.: HY-180778
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Insecticidal agent 28 (Compound 10) is an insecticide targeting the Culex pipiens. Insecticidal agent 28 exhibits LC₅₀ values for killing larvae and adults of 40.15 ppm and 55.02 ppm respectively. Insecticidal agent 28 inhibits the acetylcholinesterase (AchE) of the Anopheles gambiae. Insecticidal agent 28 shows lower cytotoxicity .
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Protocols
Targeted therapy! The Capetin Prize winning "Click Chemistry" can be used like this!Targeted therapy! The Nobel Prize winning "Click Chemistry" can be used like this!A suitable model is crucial in drug screening experiments. Organs can mimic the three-dimensional functional structure of internal organs, have similar spatial organization to corresponding organs, maintain some key characteristics, and reproduce some physiological functions. They are widely used for modeling and personalized drug screening physiological functions.2025-02-06
