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224,000+ research products · Triple ISO certified · COA & SDS available for every product · Same-day shipping on in-stock items
Why this grade
Moligand™, ≥99% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Storage & shipping
Store at 2-8°C,Desiccated Ships Wet ice Check lot-specific COA for exact specifications.
Quality documents
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Literature proof
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Overview
PDK4-IN-1 hydrochloride is an anthraquinone derivative and a potent and orally active pyruvate dehydrogenase kinase 4 (PDK4) inhibitor with an IC 50 value of 84 nM. PDK4-IN-1 hydrochloride potently represses cellular transformation and cellular proliferation and induces apoptosis . PDK4-IN-1 hydrochloride has antidiabetic, anticancer and anti-allergic activity
In Vitro
PDK4-IN-1 (Compound 8c; 50 μM; 0-72 hours; HCT116 and RKO cells) treatment significantly impedes the proliferation of human colon cancer cell lines, HCT116 and RKO. The colony formation efficiency in HCT116 and RKO cells Is significantly reduced after treatment of PDK4-IN-1. PDK4-IN-1 (Compound 8c; 10-50 μM; 24 hours; HCT116 and RKO cells) treatment dose-dependently increased apoptosis. PDK4-IN-1 (Compound 8c; 10 μM; 24 hours; HEK293T cells) treatment inhibits phosphorylation of Ser 232 , Ser 293 , and Ser 300 of PDHE1α. 10 μM of PDK4-IN-1 (Compound 8c) significantly increases p-Akt in AML12 cells. PDK4-IN-1 (compound 8c)-induced phosphorylation of p53 on serine 15 is a dose-dependent response in both HCT116 and RKO cells. PDK4-IN-1 decreases the expression of BCL-xL and increases the expression of BAX. Cleavage of PARP1 and caspase 3 are increased by PDK4-IN-1. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: HCT116 and RKO cells Concentration: 50 μM Incubation Time: 0 hour, 24 hours, 48 hours, 72hours Result: Significantly impeded the proliferation of human colon cancer cell lines, HCT116 and RKO. Apoptosis AnalysisCell Line: HCT116 and RKO cells Concentration: 10 μM, 25 μM, 50 μM Incubation Time: 24 hours Result: Dose-dependently increased apoptosis. Western Blot AnalysisCell Line: HEK293T human embryonic kidney cells Concentration: 10 μM Incubation Time: 24 hours Result: Inhibited phosphorylation of Ser 232 , Ser 293 , and Ser 300 of PDHE1α.
In Vivo
PDK4-IN-1 (Compound 8c; 100 mg/kg; oral administration; daily; for 1 week; C57BL/6J mice) treatment significantly improves glucose tolerance . Pre-incubation with PDK4-IN-1 (compound 8c) dose-dependently inhibits the release of β-hexosaminidase from IgE/antigen-activated BMMCs, showing that the absorbance values are 0.26, 0.20, and 0.126 in IgE/Ag, 10 μM, and 20 μM PDK4-IN-1-treated BMMCs . The pharmacokinetic (PK) profiles of PDK4-IN-1 (compound 8c) are evaluated in rat. PDK4-IN-1 shows good bioavailability (64%), long half-life (>7 h), and moderate clearance (CL of 0.69) in rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: C57BL/6J mice (8-week old) fed with high-fat diet Dosage: 100 mg/kg Administration: Oral administration; daily; for 1 week Result: Significantly improved glucose tolerance.
Form:Solid
IC50& Target:IC50: 84 nM (Pyruvate dehydrogenase kinase 4 (PDK4))
Specifications
Specifications & Purity
Moligand™, ≥99%
Biochemical and Physiological Mechanisms
PDK4-IN-1 hydrochloride is an anthraquinone derivative and a potent and orally active pyruvate dehydrogenase kinase 4 (PDK4) inhibitor with an IC 50 value of 84 nM. PDK4-IN-1 hydrochloride potently represses cellular transformation and cellular proliferat
Storage
Store at 2-8°C, Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Purity
≥99%
Names and Identifiers
| Pubchem Sid | 528766564 |
|---|---|
| Canonical Smiles | C1CNCCC1N2C=C(C=N2)C3=C4C(=CC=C3)C(=O)C5=CC=CC=C5C4=O.Cl |
| IUPAC Name | 1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione;hydrochloride |
| InChIKey | ZIMLKZKPNALXKK-UHFFFAOYSA-N |
| INCHI | 1S/C22H19N3O2.ClH/c26-21-17-4-1-2-5-18(17)22(27)20-16(6-3-7-19(20)21)14-12-24-25(13-14)15-8-10-23-11-9-15;/h1-7,12-13,15,23H,8-11H2;1H |
| Isomeric SMILES | C1CNCCC1N2C=C(C=N2)C3=C4C(=CC=C3)C(=O)C5=CC=CC=C5C4=O.Cl |
| Alternate CAS | 2310262-10-1 |
| Molecular Weight | 393.87 |
Documentation
📋 Safety Data Sheet (SDS)
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →✅ Certificate of Analysis (COA)
Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →🔬 Specification Sheet
Full quality attributes and acceptance criteria for this grade.
View spec sheet →Advanced Data
Taxonomic Classification
Taxonomy Tree
- Kingdom Organic compounds
- Superclass Benzenoids
- Class Anthracenes
- Subclass Anthraquinones
- Class Anthracenes
- Superclass Benzenoids
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Anthracenes |
| Subclass | Anthraquinones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anthraquinones |
| Alternative Parents | Phenylpyrazoles Aryl ketones Piperidines Alpha-branched alpha,beta-unsaturated ketones Heteroaromatic compounds Enones Acryloyl compounds Hydrazones Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Anthraquinone - 9,10-anthraquinone - Phenylpyrazole - Aryl ketone - Alpha-branched alpha,beta-unsaturated-ketone - Piperidine - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Pyrazole - Enone - Azole - Acryloyl-group - Ketone - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrazone - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
| External Descriptors | Not available |
3D Structure
Interactive Chemical Structure Model
Associated Targets(Human)
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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PDK4 Tchem Pyruvate dehydrogenase kinase isoform 4 (177 Activities)
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UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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RKO (1376 Activities)
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HCT-116 (91556 Activities)
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UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)
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HFL1 (586 Activities)
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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)
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UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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CHO-K1 (1115 Activities)
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Vero (26788 Activities)
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NIH3T3 (5395 Activities)
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L929 (3802 Activities)
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Mast cell (119 Activities)
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Akt1 RAC-alpha serine/threonine-protein kinase (147 Activities)
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Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 H2505525 | Certificate of Analysis | Mar 28, 2025 | P647271 |
| H2505533 | Certificate of Analysis | Mar 28, 2025 | P647271 |
| H2505564 | Certificate of Analysis | Mar 28, 2025 | P647271 |
| H2505565 | Certificate of Analysis | Mar 28, 2025 | P647271 |
Chemical and Physical Properties
| Solubility | DMSO : 125 mg/mL (317.36 mM; Need ultrasonic) |
|---|---|
| Sensitivity | Moisture sensitive |
| Molecular Weight | 393.900 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 393.124 Da |
| Monoisotopic Mass | 393.124 Da |
| Topological Polar Surface Area | 64.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 588.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
Solution Calculators
Reviews
Customer Reviews
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