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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 2966 | 145-63-1 |
| Dose | Unit | Route |
|---|---|---|
| 0.27 | g | P |
| Property | Value | Reference |
|---|---|---|
| BA (Bioavailability) | 0 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.54 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.01 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.00 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 1200 hours | Lombardo F, Berellini G, Obach RS |
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| Source | Code | Description |
|---|---|---|
| ATC | P01CX02 | ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS ANTIPROTOZOALS AGENTS AGAINST LEISHMANIASIS AND TRYPANOSOMIASIS Other agents against leishmaniasis and trypanosomiasis |
| MeSH PA | D000871 | Anthelmintics |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000969 | Antinematodal Agents |
| MeSH PA | D000970 | Antineoplastic Agents |
| MeSH PA | D000977 | Antiparasitic Agents |
| MeSH PA | D000981 | Antiprotozoal Agents |
| MeSH PA | D014344 | Trypanocidal Agents |
| CHEBI has role | CHEBI:35444 | antinematodal drug |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
| CHEBI has role | CHEBI:36335 | trypanocidal drug |
| CHEBI has role | CHEBI:37700 | EC 2.7.11.13 (protein kinase C) inhibitor |
| CHEBI has role | CHEBI:38999 | GABA-gated chloride channel antagonist |
| CHEBI has role | CHEBI:48422 | angiogenesis inhibitor |
| CHEBI has role | CHEBI:65259 | GABA antagonist |
| CHEBI has role | CHEBI:67114 | ryanodine receptor agonist |
| CHEBI has role | CHEBI:68494 | apoptosis inhibitor |
| CHEBI has role | CHEBI:70868 | antileishmanial agent |
| CHEBI has role | CHEBI:91079 | purinergic receptor P2 antagonist |
| CHEBI has role | CHEBI:231911 | renoprotective agent |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| African trypanosomiasis | indication | 27031003 | DOID:10112 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 8.86 | acidic |
| pKa2 | 9.47 | acidic |
| pKa3 | 12.22 | acidic |
| pKa4 | 12.82 | acidic |
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None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | Enzyme | Ki | 6.58 | CHEMBL | |||||
| Tyrosine-protein phosphatase non-receptor type 1 | Enzyme | IC50 | 5.85 | CHEMBL | |||||
| P2X purinoceptor 1 | Ion channel | IC50 | 5.37 | CHEMBL | |||||
| NAD-dependent protein deacetylase sirtuin-1 | Enzyme | IC50 | 6.52 | CHEMBL | |||||
| P2Y purinoceptor 6 | GPCR | ANTAGONIST | Kb | 4 | IUPHAR | ||||
| P2Y purinoceptor 1 | GPCR | ANTAGONIST | Ki | 5.30 | IUPHAR | ||||
| NAD-dependent protein deacetylase sirtuin-2 | Enzyme | IC50 | 5.96 | CHEMBL | |||||
| P2Y purinoceptor 2 | GPCR | ANTAGONIST | IC50 | 4.30 | IUPHAR | ||||
| P2Y purinoceptor 11 | GPCR | ANTAGONIST | IC50 | 6 | IUPHAR | ||||
| Protein arginine N-methyltransferase 1 | Enzyme | IC50 | 5.27 | CHEMBL | |||||
| P2Y purinoceptor 13 | GPCR | ANTAGONIST | IC50 | 5.60 | IUPHAR | ||||
| DNA-dependent protein kinase catalytic subunit | Kinase | IC50 | 5.77 | CHEMBL | |||||
| P2X purinoceptor 4 | Ion channel | Ki | 6.75 | PDSP | |||||
| Protein kinase C (PKC) | Kinase | IC50 | 4.54 | CHEMBL | |||||
| P2X purinoceptor 3 | Ion channel | Ki | 5.96 | PDSP | |||||
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | Enzyme | IC50 | 4.85 | CHEMBL | |||||
| Heparanase | Enzyme | IC50 | 4.58 | CHEMBL | |||||
| Signal transducer and activator of transcription 1-alpha/beta | Transcription factor | IC50 | 5.04 | CHEMBL | |||||
| Signal transducer and activator of transcription 5A | Transcription factor | IC50 | 5.03 | CHEMBL | |||||
| Signal transducer and activator of transcription 5B | Transcription factor | IC50 | 4.98 | CHEMBL | |||||
| P2X purinoceptor 7 | Ion channel | IC50 | 4.48 | CHEMBL | |||||
| Pyruvate kinase PKLR | Enzyme | Ki | 5.96 | CHEMBL | |||||
| Pyruvate kinase PKM | Enzyme | Ki | 5 | CHEMBL | |||||
| Protein argonaute-2 | Enzyme | IC50 | 6.16 | CHEMBL | |||||
| Reverse transcriptase/RNaseH | Enzyme | IC50 | 5.03 | CHEMBL | |||||
| RmtA | Enzyme | IC50 | 5.23 | CHEMBL | |||||
| ATP-dependent 6-phosphofructokinase | Kinase | IC50 | 5.52 | CHEMBL | |||||
| Nucleoside triphosphate diphosphohydrolase 3 | Enzyme | Ki | 4.90 | CHEMBL | |||||
| Ectonucleoside triphosphate diphosphohydrolase 2 | Enzyme | Ki | 4.18 | CHEMBL | |||||
| P2X purinoceptor 3 | Ion channel | ANTAGONIST | IC50 | 5.52 | IUPHAR | ||||
| P2X purinoceptor 2 | Ion channel | ANTAGONIST | IC50 | 4.98 | IUPHAR | ||||
| P2X purinoceptor 1 | Ion channel | ANTAGONIST | IC50 | 6 | IUPHAR | ||||
| P2X purinoceptor 5 | Ion channel | ANTAGONIST | IC50 | 5.40 | IUPHAR | ||||
| Replicase polyprotein 1ab | Enzyme | IC50 | 6.58 | CHEMBL | |||||
| Genome polyprotein | Polyprotein | EC50 | 5.71 | CHEMBL | |||||
| NAD-dependent protein deacetylase | Enzyme | IC50 | 5.16 | CHEMBL |
| ID | Source |
|---|---|
| N0000167387 | NUI |
| D00808 | KEGG_DRUG |
| C0038880 | UMLSCUI |
| CHEBI:45906 | CHEBI |
| SVR | PDB_CHEM_ID |
| CHEMBL265502 | ChEMBL_ID |
| CHEMBL413376 | ChEMBL_ID |
| D013498 | MESH_DESCRIPTOR_UI |
| DB04786 | DRUGBANK_ID |
| 1728 | IUPHAR_LIGAND_ID |
| 129-46-4 | SECONDARY_CAS_RN |
| 6032D45BEM | UNII |
| 5361 | PUBCHEM_CID |
| 10256 | RXNORM |
| 002969 | NDDF |
| 004968 | NDDF |
| 67928003 | SNOMEDCT_US |
| 714082002 | SNOMEDCT_US |
| 714537005 | SNOMEDCT_US |
| 2899 | INN_ID |
| 6032D45BEM | INXIGHT DRUGS |
None