| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 30th, 2005 | 26 | No |
Popular Name: Prednisolone Prednisolone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 50-24-8 , 50-24-8 [anhydrous], 5243 , 50-24-8 [anhydrous], 52438-85-4 [sesquihydrate] , 52438-85-4 , 53-03-2 , [50-24-8] , [53-03-2]
.DELTA.1-Dehydrohydrocortisone
1,4-Pregnadiene-17alpha,21-diol-3,11,20-trione
11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione
50-24-8; CPD000718761; Prednisolone; SAM002264639
50-24-8; D00472; Delta-cortef (TN); Prednisolone (JP16/USP/INN)
50-24-8; Prednisolone; Prestwick_404
C21H28O5.C11H12Cl2N2O5; CHLORAMPHENICOL; PREDNISOLONE; CHLOROPTIC-P S.O.P; LS-178507
CPD000718761; Prednisolone; SAM002264639
Delta(1)-dehydrohydrocortisone
delta(sup 1)-Dehydrohydrocortisone
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.60 | 3.09 | -16.14 | 3 | 5 | 0 | 95 | 360.45 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 3.319 | Bitter DB |
| mechanism | . | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 2.39e-01 g/l | DrugBank-approved |
| MP | 236 - 238 | Enamine Building Blocks |
| MP | 236...238 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | APIChem |
| biological_use | Adrenergic agent | IBScreen Bioactives IBScreen Bioactives |
| biological_use | Antiinflammatory agent | IBScreen Bioactives |
| biological_use | Antineoplastic agent | IBScreen Bioactives |
| Patent Database Links | EP1176140; EP1229034; EP1310488; EP1382339; EP1471054; EP1574222; EP1580188; EP1607103; EP1611877; EP1611879; EP1616569; EP1625854; EP1629833; EP1637126; EP1655022; EP1661557; EP1686130; EP1693053; EP1702619; EP1754712; EP1759700; EP1772767; EP1810666; EP | ChEBI |
| Therapy | glucocorticoid | SMDC Pharmakon |
| Target | Glucocorticoid Receptor | Selleck Chemicals |
| mechanism | Glucocorticoid receptor agonist. | IBScreen Bioactives |
| H phrase | H360D: May damage the unborn child | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : P-7339 | NIH Clinical Collection via PubChem |
| mechanism | On binding, the corticoreceptor-ligand complex translocates itself into the cell nucleus, where it binds to many glucocorticoid response elements (GRE) in the promoter region of the target genes. | IBScreen Bioactives |
| Target | Others | Selleck Chemicals |
| P phrase | P281: Use personal protective equipment as required; P202: Do not handle until all safety precautions have been read and understood | Acros Organics |
| R phrase | R61: May cause harm to the unborn child. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: P-7339 | NIH Clinical Collection via PubChem |
| Hazard | T: Toxic | Acros Organics |
| mechanism | The DNA bound receptor then interacts with basic transcription factors, causing an increase or decrease in expression of specific target genes, including suppression of IL2 (interleukin 2) expression. | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ANDR-2-E | Androgen Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 2762 | 0.30 | Binding ≤ 10μM |
| FABPL-1-E | Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic | Eukaryotes | 2660 | 0.30 | Binding ≤ 10μM |
| GCR-2-E | Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 6 | 0.44 | Binding ≤ 10μM |
| GLNA-1-E | Glutamine Synthetase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 32 | 0.40 | Binding ≤ 10μM |
| MCR-1-E | Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 37 | 0.40 | Binding ≤ 10μM |
| GCR-2-E | Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 20 | 0.41 | Functional ≤ 10μM |
| MCR-2-E | Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 2 | 0.47 | Functional ≤ 10μM |
| Z100081-2-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other | Other | 25 | 0.41 | Functional ≤ 10μM |
| Z50594-7-O | Mus Musculus (cluster #7 Of 9), Other | Other | 6 | 0.44 | Functional ≤ 10μM |
| Z80110-2-O | CV-1 (Kidney Cells) (cluster #2 Of 2), Other | Other | 8 | 0.44 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 760 | 0.33 | Functional ≤ 10μM |
| Z80682-3-O | A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other | Other | 5 | 0.45 | Functional ≤ 10μM |
| Z80954-3-O | HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other | Other | 7 | 0.44 | Functional ≤ 10μM |
| Z81011-3-O | Human Cell Lines (cluster #3 Of 3), Other | Other | 48 | 0.39 | Functional ≤ 10μM |
| Z81247-4-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other | Other | 16 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GCR_MOUSE | P06537 | Glucocorticoid Receptor, Mouse | 3.4 | 0.46 | Binding ≤ 1μM |
| GCR_HUMAN | P04150 | Glucocorticoid Receptor, Human | 1.5 | 0.48 | Binding ≤ 1μM |
| GLNA_HUMAN | P15104 | Glutamine Synthetase, Human | 32 | 0.40 | Binding ≤ 1μM |
| MCR_RAT | P22199 | Mineralocorticoid Receptor, Rat | 37 | 0.40 | Binding ≤ 1μM |
| MCR_HUMAN | P08235 | Mineralocorticoid Receptor, Human | 37 | 0.40 | Binding ≤ 1μM |
| ANDR_HUMAN | P10275 | Androgen Receptor, Human | 2760 | 0.30 | Binding ≤ 10μM |
| FABPL_RAT | P02692 | Fatty Acid-binding Protein, Liver, Rat | 2660 | 0.30 | Binding ≤ 10μM |
| GCR_MOUSE | P06537 | Glucocorticoid Receptor, Mouse | 3.4 | 0.46 | Binding ≤ 10μM |
| GCR_HUMAN | P04150 | Glucocorticoid Receptor, Human | 1.5 | 0.48 | Binding ≤ 10μM |
| GLNA_HUMAN | P15104 | Glutamine Synthetase, Human | 32 | 0.40 | Binding ≤ 10μM |
| MCR_RAT | P22199 | Mineralocorticoid Receptor, Rat | 37 | 0.40 | Binding ≤ 10μM |
| MCR_HUMAN | P08235 | Mineralocorticoid Receptor, Human | 37 | 0.40 | Binding ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 4.5 | 0.45 | Functional ≤ 10μM |
| Z80110 | Z80110 | CV-1 (Kidney Cells) | 2.1 | 0.47 | Functional ≤ 10μM |
| GCR_RAT | P06536 | Glucocorticoid Receptor, Rat | 19.6 | 0.42 | Functional ≤ 10μM |
| GCR_HUMAN | P04150 | Glucocorticoid Receptor, Human | 2.1 | 0.47 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 16 | 0.42 | Functional ≤ 10μM |
| Z80954 | Z80954 | HFF (Foreskin Fibroblasts) | 19 | 0.42 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 760 | 0.33 | Functional ≤ 10μM |
| Z81011 | Z81011 | Human Cell Lines | 0.4 | 0.51 | Functional ≤ 10μM |
| MCR_HUMAN | P08235 | Mineralocorticoid Receptor, Human | 2 | 0.47 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 5.7 | 0.44 | Functional ≤ 10μM |
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 25 | 0.41 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Amino acid synthesis and interconversion (transamination) | |
| Astrocytic Glutamate-Glutamine Uptake And Metabolism | |
| BMAL1:CLOCK,NPAS2 activates circadian gene expression | |
| Circadian Clock | |
| Nuclear Receptor transcription pathway | |
| PPARA activates gene expression | |
| Regulation of lipid metabolism by Peroxisome proliferator-activated receptor alp |
