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Pan-assay Interference Compounds
Pan-assay interference compounds (PAINS) are chemical compounds that often give false positive results in high-throughput screens. PAINS tend to react nonspecifically with numerous biological targets rather than specifically affecting one desired target. A number of disruptive functional groups are shared by many PAINS. While a number of filters have been proposed and are used in virtual screening and computer-aided drug design, the accuracy of filters with regard to compounds they flag and don't flag has been criticized. Common PAINS include toxoflavin, isothiazolones, hydroxyphenyl hydrazones, curcumin, phenol-sulfonamides, rhodanines, enones, quinones, and catechols. See also *Drug discovery In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which new candidate medications are discovered. Historically, drugs were discovered by identifying the active ingredient from traditional remedies or b ... References Further readi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
PAINS Figure
Pains may refer to: Medicine *Pain *Suffering * Pan-assay interference compounds or PAINS in the assay Places Brazil *Pains, Minas Gerais *Pains, district of Santa Maria **Pains, Santa Maria Elsewhere *Pains Hill (other) *Pains Island, Gulf of Carpentaria, Queensland, Australia Other uses *Pains (EP), ''Pains'' (EP), by Islander, 2013 See also *Pain (other) *Paine (other) *Payne (other) {{disambiguation, geo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Isothiazolone
Isothiazolinone (sometimes isothiazolone) is an organic compound with the formula (CH)2SN(H)CO. A white solid, it is structurally related to isothiazole. Isothiazolone itself is of limited interest, but several of its derivatives are widely used preservatives and antimicrobials. Synthesis Compared to many other simple heterocycles, the discovery of isothiazolinone is fairly recent, with reports first appearing in the 1960s. Isothiazolinones can be prepared on an industrial scale by the ring-closure of 3-mercaptopropanamides. These in turn are produced from acrylic acid via the 3-mercaptopropionic acid: : Ring-closure of the thiol-amide is typically effected by chlorination or oxidation of the 3-sulfanylpropanamide to the corresponding disulfide. : Many other routes have been developed, including addition of thiocyanate to propargyl amides. Mechanism of action The antimicrobial activity of isothiazolinones is attributed to their ability to inhibit life-sustaining enzymes, speci ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Catechol
Catechol ( or ), also known as pyrocatechol or 1,2-dihydroxybenzene, is a toxic organic compound with the molecular formula . It is the ''ortho'' isomer of the three isomeric benzenediols. This colorless compound occurs naturally in trace amounts. It was first discovered by destructive distillation of the plant extract catechin. About 20,000 tonnes of catechol are now synthetically produced annually as a commodity organic chemical, mainly as a precursor to pesticides, flavors, and fragrances. Catechol occurs as feathery white crystals that are very rapidly soluble in water. Isolation and synthesis Catechol was first isolated in 1839 by Edgar Hugo Emil Reinsch (1809–1884) by distilling it from the solid tannic preparation catechin, which is the residuum of catechu, the boiled or concentrated juice of ''Mimosa catechu'' (''Acacia catechu''). Upon heating catechin above its decomposition point, a substance that Reinsch first named ''Brenz-Katechusäure'' (burned catechu acid) ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quinone
The quinones are a class of organic compounds that are formally "derived from aromatic compounds uch as benzene or naphthalene">benzene.html" ;"title="uch as benzene">uch as benzene or naphthalene] by conversion of an even number of –CH= groups into –C(=O)– groups with any necessary rearrangement of double bonds, resulting in "a fully Conjugated system, conjugated cyclic diketone, dione structure". The archetypical member of the class is 1,4-benzoquinone or cyclohexadienedione, often called simply "quinone" (thus the name of the class). Other important examples are 1,2-benzoquinone (''ortho''-quinone), 1,4-naphthoquinone and 9,10-anthraquinone. The name is derived from that of quinic acid (with the suffix "-one" indicating a ketone), since it is one of the compounds obtained upon oxidation of quinic acid. Quinic acid, like quinine is obtained from cinchona bark, called quinaquina in the indigenous languages of Peruvian tribes. Properties Quinones are oxidized derivativ ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Rhodanine
Rhodanine is a 5-membered heterocyclic organic compound possessing a thiazolidine core. It was discovered in 1877 by Marceli Nencki who named it ''"Rhodaninsaure"'' in reference to its synthesis from ammonium rhodanide (known as ammonium thiocyanate to modern chemists) and chloroacetic acid in water. Rhodanines can also be prepared by the reaction of carbon disulfide, ammonia, and chloroacetic acid, which proceeds via an intermediate dithiocarbamate In organic chemistry, a dithiocarbamate is a functional group with the general formula and structure . It is the analog of a carbamate in which both oxygen atoms are replaced by sulfur atoms (when only 1 oxygen is replaced the result is thioca .... : Derivatives Some rhodanine derivatives have pharmacological properties; for instance, epalrestat is used to treat diabetic neuropathy. However, most are promiscuous binders with poor selectivity; as a result, this class of compounds is viewed with suspicion by medicinal chemis ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Curcumin
Curcumin is a bright yellow chemical produced by plants of the ''Curcuma longa'' species. It is the principal curcuminoid of turmeric (''Curcuma longa''), a member of the ginger family, Zingiberaceae. It is sold as a herbal supplement, cosmetics ingredient, food flavoring, and food coloring. Chemically, curcumin is a diarylheptanoid, belonging to the group of curcuminoids, which are phenolic pigments responsible for the yellow color of turmeric. Laboratory and clinical research have not confirmed any medical use for curcumin. It is difficult to study because it is both unstable and poorly bioavailable. It is unlikely to produce useful leads for drug development. History Curcumin was named in 1815 when Henri Auguste Vogel and Pierre Joseph Pelletier reported the first isolation of a "yellow coloring-matter" from the rhizomes of turmeric. Later, it was found to be a mixture of resin and turmeric oil. In 1910, Milobedzka and Lampe reported the chemical structure of curcumin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Toxoflavin
Toxoflavin is a toxin produced by a variety of bacteria including ''Burkholderia gladioli''. It also has antibiotic properties. Toxoflavin acts as a pH indicator A pH indicator is a halochromic chemical compound added in small amounts to a solution so the pH (acidity or basicity) of the solution can be determined visually or spectroscopically by changes in absorption and/or emission properties. Hence, ..., changing between yellow and colorless at pH 10.5. References Bacterial toxins Lactams Pyrimidinediones Triazines {{heterocyclic-stub es:Reumitsina#Derivados ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Compound
A chemical compound is a chemical substance composed of many identical molecules (or molecular entities) containing atoms from more than one chemical element held together by chemical bonds. A molecule consisting of atoms of only one element is therefore not a compound. A compound can be transformed into a different substance by a chemical reaction, which may involve interactions with other substances. In this process, bonds between atoms may be broken and/or new bonds formed. There are four major types of compounds, distinguished by how the constituent atoms are bonded together. Molecular compounds are held together by covalent bonds; ionic compounds are held together by ionic bonds; intermetallic compounds are held together by metallic bonds; coordination complexes are held together by coordinate covalent bonds. Non-stoichiometric compounds form a disputed marginal case. A chemical formula specifies the number of atoms of each element in a compound molecule, using ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computer-aided Drug Design
Drug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on computer modeling techniques. This type of modeling is sometimes referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design. In addition to small molecules, biopharmaceuticals including peptides and especially therapeutic antibodies ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
