Mercaptopurine
| Internal ID | b56c380c-c245-46d7-a368-8f3f6034b6ed |
| Taxonomy | Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Purinethiones |
| IUPAC Name | 3,7-dihydropurine-6-thione |
| SMILES (Canonical) | C1=NC2=C(N1)C(=S)N=CN2 |
| SMILES (Isomeric) | C1=NC2=C(N1)C(=S)N=CN2 |
| InChI | InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) |
| InChI Key | GLVAUDGFNGKCSF-UHFFFAOYSA-N |
| Popularity | 16,401 references in papers |
| Molecular Formula | C5H4N4S |
| Molecular Weight | 152.18 g/mol |
| Exact Mass | 152.01566732 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 0.00 |
| mercaptopurine |
| 50-44-2 |
| Purinethol |
| Mercapurin |
| 6-Thiopurine |
| Mercaleukin |
| Leukerin |
| Leupurin |
| 7H-purine-6-thiol |
| 6-Thioxopurine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] |
28183.8 nM |
Potency |
PMID: 18077425
|
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
7943.3 nM |
Potency |
PMID: 26988802
|
| CHEMBL4096 | P04637 | Cellular tumor antigen p53 |
10000 nM 7943.3 nM |
Potency Potency |
PMID: 15043446
PMID: 21376582 |
| CHEMBL221 | P23219 | Cyclooxygenase-1 |
16242 nM |
IC50 |
DOI: 10.6019/CHEMBL1201861
|
| CHEMBL4331 | P68871 | Hemoglobin beta chain |
6309.6 nM 3162.3 nM |
Potency Potency |
PMID: 15679308
PMID: 18579783 |
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
19952.6 nM |
Potency |
PMID: 22705001
|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
4466.8 nM |
Potency |
PMID: 22545792
|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
31622.8 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.05% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Entada africana |
| Lantana fucata |
| Origanum dictamnus |
| PubChem | 667490 |
| NPASS | NPC189314 |
| ChEMBL | CHEMBL1425 |
| LOTUS | LTS0233990 |
| wikiData | Q418529 |