Molecule Details
| InChIKey | UREBDLICKHMUKA-CXSFZGCWSA-N |
|---|---|
| Compound Name | Dexamethasone |
| Canonical SMILES | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 13 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.92 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB01234 |
|---|---|
| Drug Name | Dexamethasone |
| CAS Number | 50-02-2 |
| Groups | approved investigational vet_approved |
| ATC Codes | R01AD53 D07XB05 R01AD03 D10AA03 S01CB01 S02CA06 S03CA01 C05AA09 S01CA01 D07CB04 H02AB02 S01BA01 A01AC02 S03BA01 D07AB19 S02BA06 |
| Description | Dexamethasone, or MK-125, is a corticosteroid fluorinated at position 9 used to treat endocrine, rheumatic, collagen, dermatologic, allergic, ophthalmic, gastrointestinal, respiratory, hematologic, neoplastic, edematous, and other conditions.[L10701] Developed in 1957, it is structurally similar to ... |
Categories: Adrenal Cortex Hormones Adrenals Agents Causing Muscle Toxicity Agents for Treatment of Hemorrhoids and Anal Fissures for Topical Use Alimentary Tract and Metabolism Anti-Acne Preparations Anti-Acne Preparations for Topical Use Anti-Inflammatory Agents Antiemetics Antineoplastic Agents Antineoplastic Agents, Hormonal Autonomic Agents BCRP/ABCG2 Inhibitors BSEP/ABCB11 inducers Central Nervous System Agents Corticosteroid Hormone Receptor Agonists Corticosteroids Corticosteroids for Local Oral Treatment Corticosteroids for Systemic Use Corticosteroids for Systemic Use, Plain Corticosteroids, Dermatological Preparations Corticosteroids, Moderately Potent (Group II) Cytochrome P-450 CYP2A6 Inducers Cytochrome P-450 CYP2B6 Inducers Cytochrome P-450 CYP2B6 Inducers (strength unknown) Cytochrome P-450 CYP2C19 Inducers Cytochrome P-450 CYP2C19 Inducers (strength unknown) Cytochrome P-450 CYP2C8 Inducers Cytochrome P-450 CYP2C8 Inducers (strength unknown) Cytochrome P-450 CYP2E1 Inducers Cytochrome P-450 CYP2E1 Inducers (strength unknown) Cytochrome P-450 CYP3A Inducers Cytochrome P-450 CYP3A Inducers (strong) Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inducers Cytochrome P-450 CYP3A4 Inducers (moderate) Cytochrome P-450 CYP3A4 Inducers (strong) Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (weak) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Inducers Cytochrome P-450 CYP3A5 Inducers (moderate) Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 CYP3A7 Inducers Cytochrome P-450 CYP3A7 Inducers (strength unknown) Cytochrome P-450 CYP3A7 Substrates Cytochrome P-450 Enzyme Inducers Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Dermatologicals Experimental Unapproved Treatments for COVID-19 Fused-Ring Compounds Gastrointestinal Agents Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Hyperglycemia-Associated Agents Immunosuppressive Agents Inducers of Drug Clearance Nasal Preparations OAT3/SLC22A8 Substrates Ophthalmological and Otological Preparations Ophthalmologicals Otologicals P-glycoprotein inducers P-glycoprotein inhibitors P-glycoprotein substrates Peripheral Nervous System Agents Pregnadienes Pregnadienetriols Pregnanes Sensory Organs Steroids Steroids, Fluorinated Stomatological Preparations Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins Vasoprotectives
Cross-references: BindingDB: 18207 ChEBI: 41879 CHEMBL384467 ChemSpider: 5541 Drugs Product Database (DPD): 7600 Guide to Pharmacology: 2768 IUPHAR: 2768 C15643 D00292 PDB: DEX PharmGKB: PA449247 PubChem:5743 PubChem:46508930 RxCUI: 3264 Therapeutic Targets Database: DAP000007 Wikipedia: Dexamethasone ZINC: ZINC000003875332
Target Activities (13)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O14920 | IKBKB | Homo sapiens | Human | PF18397 PF12179 PF00069 | 9.3 | IC50 | ChEMBL |
| O15111 | CHUK | Homo sapiens | Human | PF18397 PF12179 PF00069 | 9.3 | IC50 | ChEMBL |
| P19838 | NFKB1 | Homo sapiens | Human | PF12796 PF00531 PF16179 PF00554 | 9.3 | IC50 | ChEMBL |
| Q00653 | NFKB2 | Homo sapiens | Human | PF00023 PF12796 PF00531 PF16179 PF00554 | 9.3 | IC50 | ChEMBL |
| Q04206 | RELA | Homo sapiens | Human | PF16179 PF00554 | 9.3 | IC50 | ChEMBL |
| Q99576 | TSC22D3 | Homo sapiens | Human | PF01166 | 8.7 | IC50 | BindingDB |
| P04150 | NR3C1 | Homo sapiens | Human | PF02155 PF00104 PF00105 | 8.5 | IC50 | ChEMBL;BindingDB |
| P08235 | NR3C2 | Homo sapiens | Human | PF00104 PF00105 | 7.5 | IC50 | ChEMBL;BindingDB |
| P35354 | PTGS2 | Homo sapiens | Human | PF03098 | 6.9 | Ki | BindingDB |
| P06401 | PGR | Homo sapiens | Human | PF00104 PF02161 PF00105 | 6.2 | Ki | ChEMBL;BindingDB |
| P14555 | PLA2G2A | Homo sapiens | Human | PF00068 | 6.2 | IC50 | ChEMBL |
| P04054 | PLA2G1B | Homo sapiens | Human | PF00068 | 6.2 | IC50 | BindingDB |
| P39877 | PLA2G5 | Homo sapiens | Human | PF00068 | 6.2 | IC50 | BindingDB |
DrugBank Target Actions (34)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02768 | ALB | Albumin | binder | carriers |
| P04798 | CYP1A1 | Cytochrome P450 1A1 | inducer | enzymes |
| P05181 | CYP2E1 | Cytochrome P450 2E1 | inducer | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inducer | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | inducer | enzymes |
| P11509 | CYP2A6 | Cytochrome P450 2A6 | inducer | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | inducer | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | inducer | enzymes |
| P24462 | CYP3A7 | Cytochrome P450 3A7 | inducer | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | inducer | enzymes |
| Q02928 | CYP4A11 | Cytochrome P450 4A11 | inducer | enzymes |
| Q9HB55 | CYP3A43 | Cytochrome P450 3A43 | inducer | enzymes |
| P04798 | CYP1A1 | Cytochrome P450 1A1 | inhibitor | enzymes |
| P05093 | CYP17A1 | Steroid 17-alpha-hydroxylase/17,20 lyase | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | inhibitor | enzymes |
| P15538 | CYP11B1 | Cytochrome P450 11B1, mitochondrial | inhibitor | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P24462 | CYP3A7 | Cytochrome P450 3A7 | substrate | enzymes |
| P28845 | HSD11B1 | 11-beta-hydroxysteroid dehydrogenase 1 | substrate | enzymes |
| P80365 | HSD11B2 | 11-beta-hydroxysteroid dehydrogenase type 2 | substrate | enzymes |
| O75469 | NR1I2 | Nuclear receptor subfamily 1 group I member 2 | agonist | targets |
| P04083 | P04083 | Annexin A1 | agonist | targets |
| P04150 | NR3C1 | Glucocorticoid receptor | agonist | targets |
| P35228 | NOS2 | Nitric oxide synthase, inducible | negative modulator | targets |
| P51843 | NR0B1 | Nuclear receptor subfamily 0 group B member 1 | stimulator | targets |
| O95342 | ABCB11 | Bile salt export pump | inducer | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inducer | transporters |
| Q92887 | ABCC2 | ATP-binding cassette sub-family C member 2 | inducer | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |
| P46721 | P46721 | Solute carrier organic anion transporter family member 1A2 | inhibitor | transporters |
| Q9UNQ0 | ABCG2 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | inhibitor | transporters |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | substrate | transporters |
| Q8TCC7 | SLC22A8 | Organic anion transporter 3 | substrate | transporters |