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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 1896 | 119-04-0 |
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| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 50 mg/mL | Bocci G, Oprea TI, Benet LZ |
| EoM (Fraction excreted unchanged in urine) | 40 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 140.85 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| kinase-safety-class | ACVR2B,AXL,BRAF,CAMK2D,CDK4,CDK5,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAP3K21,MAPK10,MAPK7,NTRK1,NTRK2,PDK2,PRKDC,TEK,TGFBR1,ZAP70 | 22 | |||
| kinase-selectivity-class | CHUK,MAP2K6,PDK1 | 3 | |||
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
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| Source | Code | Description |
|---|---|---|
| ATC | D09AA01 | DERMATOLOGICALS MEDICATED DRESSINGS MEDICATED DRESSINGS Medicated dressings with antiinfectives |
| ATC | R01AX08 | RESPIRATORY SYSTEM NASAL PREPARATIONS DECONGESTANTS AND OTHER NASAL PREPARATIONS FOR TOPICAL USE Other nasal preparations |
| ATC | S01AA07 | SENSORY ORGANS OPHTHALMOLOGICALS ANTIINFECTIVES Antibiotics |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000900 | Anti-Bacterial Agents |
| CHEBI has role | CHEBI:36047 | antibacterial drug |
| CHEBI has role | CHEBI:50904 | allergen |
| CHEBI has role | CHEBI:66981 | ophthalmology drug |
| CHEBI has role | CHEBI:76971 | <em>Escherichia coli</em> metabolite |
| CHEBI has role | CHEBI:77715 | nasal decongestant |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.52 | acidic |
| pKa2 | 13.26 | acidic |
| pKa3 | 13.86 | acidic |
| pKa4 | 8.21 | Basic |
| pKa5 | 7.99 | Basic |
| pKa6 | 7.39 | Basic |
| pKa7 | 6.59 | Basic |
| pKa8 | 6.31 | Basic |
| pKa9 | 5.7 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | Ion channel | IC50 | 6.40 | CHEMBL | |||||
| Lecithin retinol acyltransferase | Enzyme | IC50 | 4.83 | CHEMBL | |||||
| Menin | Nuclear other | Kd | 4.81 | CHEMBL | |||||
| Phenylalanine--tRNA ligase beta subunit | Enzyme | WOMBAT-PK | |||||||
| 30S ribosomal protein S12 | Cytosolic other | WOMBAT-PK | |||||||
| Phenylalanine--tRNA ligase alpha subunit | Enzyme | WOMBAT-PK | |||||||
| Lethal factor | Enzyme | Ki | 6.30 | CHEMBL | |||||
| Extracellular calcium-sensing receptor | GPCR | AGONIST | Kd | 4 | IUPHAR |
| ID | Source |
|---|---|
| D05140 | KEGG_DRUG |
| CHEBI:7508 | CHEBI |
| CHEMBL184618 | ChEMBL_ID |
| CHEMBL3989769 | ChEMBL_ID |
| 253 | INN_ID |
| DB00452 | DRUGBANK_ID |
| 4BOC774388 | UNII |
| 235749 | RXNORM |
| 003514 | NDDF |
| 003515 | NDDF |
| 373765007 | SNOMEDCT_US |
| 442008002 | SNOMEDCT_US |
| 50520001 | SNOMEDCT_US |
| C0016673 | UMLSCUI |
| D005601 | MESH_DESCRIPTOR_UI |
| NMY | PDB_CHEM_ID |
| 8378 | PUBCHEM_CID |
| 4BOC774388 | INXIGHT DRUGS |
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