| Stem definition | Drug id | CAS RN |
|---|---|---|
| 92 | 61-19-8 |
None
| Property | Value | Reference |
|---|---|---|
| S (Water solubility) | 2.67 mg/mL | Bocci G, Oprea TI, Benet LZ |
None
None
None
None
None
| Source | Code | Description |
|---|---|---|
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D000889 | Anti-Arrhythmia Agents |
| MeSH PA | D002317 | Cardiovascular Agents |
| MeSH PA | D002491 | Central Nervous System Agents |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D058913 | Purinergic Agonists |
| MeSH PA | D058906 | Purinergic P1 Receptor Agonists |
| MeSH PA | D018689 | Sensory System Agents |
| MeSH PA | D014665 | Vasodilator Agents |
| FDA MoA | N0000175788 | Adenosine Receptor Agonists |
| FDA EPC | N0000178375 | Adenosine Receptor Agonist |
| CHEBI has role | CHEBI:23357 | cofactor |
| CHEBI has role | CHEBI:27027 | trace elements |
| CHEBI has role | CHEBI:50733 | Dietary Supplement |
| CHEBI has role | CHEBI:63332 | alkaline phosphatase inhibitors |
| CHEBI has role | CHEBI:65056 | FBPase inhibitor |
| CHEBI has role | CHEBI:65057 | adenosine A1 receptor agonists |
| CHEBI has role | CHEBI:78675 | fundamental metabolites |
| CHEBI has role | CHEBI:35620 | vasodilator agents |
| CHEBI has role | CHEBI:38070 | antiarrhythmic agent |
| CHEBI has role | CHEBI:77746 | Homo sapiens metabolite |
| CHEBI has role | CHEBI:36047 | antibacterial drugs |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Cystic fibrosis of the lung | indication | 86555001 | |
| Bronchiectasis | contraindication | 12295008 | DOID:9563 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 1.31 | acidic |
| pKa2 | 6.36 | acidic |
| pKa3 | 12.46 | acidic |
| pKa4 | 13.04 | acidic |
| pKa5 | 3.95 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Fructose-1,6-bisphosphatase 1 | Enzyme | IC50 | 6.85 | CHEMBL | |||||
| Proto-oncogene tyrosine-protein kinase Src | Kinase | IC50 | 7 | CHEMBL | |||||
| Transient receptor potential cation channel subfamily M member 2 | Ion channel | IC50 | 4.15 | CHEMBL | |||||
| Transient receptor potential cation channel subfamily M member 4 | Ion channel | GATING INHIBITOR | IC50 | 4.70 | IUPHAR | ||||
| L-lactate dehydrogenase A chain | Enzyme | Kd | 3.19 | CHEMBL | |||||
| 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | Enzyme | Ki | 4.72 | CHEMBL | |||||
| Fructose-1,6-bisphosphatase 1 | Enzyme | IC50 | 5.89 | CHEMBL | |||||
| Pol polyprotein | Enzyme | Ki | 9.64 | CHEMBL | |||||
| Alcohol dehydrogenase | Enzyme | Ki | 4.42 | CHEMBL | |||||
| Ketopantoate reductase | Enzyme | Ki | 2.20 | CHEMBL | |||||
| Adenylate kinase 2 | Kinase | Ki | 4.10 | CHEMBL | |||||
| 2'-deoxynucleoside 5'-phosphate N-hydrolase 1 | Enzyme | Ki | 4.40 | CHEMBL |
| ID | Source |
|---|---|
| 415SHH325A | UNII |
| 4018975 | VUID |
| N0000170817 | NUI |
| D02769 | KEGG_DRUG |
| 296 | RXNORM |
| C0001465 | UMLSCUI |
| CHEBI:16027 | CHEBI |
| CHEBI:16335 | CHEBI |
| A | PDB_CHEM_ID |
| ADN | PDB_CHEM_ID |
| CHEMBL752 | ChEMBL_ID |
| 6083 | PUBCHEM_CID |
| DB00131 | DRUGBANK_ID |
| 335 | INN_ID |
| 2455 | IUPHAR_LIGAND_ID |
| 108502004 | SNOMEDCT_US |
| 35431001 | SNOMEDCT_US |
| 4864008 | SNOMEDCT_US |
| 54941006 | SNOMEDCT_US |
| D000249 | MESH_DESCRIPTOR_UI |
| C0001443 | UMLSCUI |
| DB00640 | DRUGBANK_ID |
| 4018975 | VANDF |
| 4019507 | VANDF |
| 1085 | MMSL |
| 4135 | MMSL |
| 4136 | MMSL |
| 4137 | MMSL |
| 57772 | MMSL |
| NOCODE | MMSL |
| d00164 | MMSL |
| D000241 | MESH_DESCRIPTOR_UI |
| 60961 | PUBCHEM_CID |
| 002392 | NDDF |
| 003603 | NDDF |
| 004537 | NDDF |
| 004813 | NDDF |
None