Known targets — ChEMBL curated mechanism
ADORA1ADORA2AADORA2BADORA3PDE3APDE3BPDE4APDE4BPDE4CPDE4D
The experimentally established mechanism targets of Theophylline Anhydrous. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADORA2B known ✓ | P29275 | 7/20 | 0.51 |
| ▸ | PDE4A known ✓ | P27815 | 5/20 | 0.51 |
| ▸ | PDE4B known ✓ | Q07343 | 5/20 | 0.51 |
| ▸ | PDE4C known ✓ | Q08493 | 5/20 | 0.51 |
| ▸ | PDE4D known ✓ | Q08499 | 5/20 | 0.51 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 4/20 | 0.51 |
| ▸ | ADORA2A known ✓ | P29274 | 4/20 | 0.51 |
| ▸ | ADORA1 known ✓ | P30542 | 2/20 | 0.51 |
| ▸ | PDE3B known ✓ | Q13370 | 1/20 | 0.45 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.45 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.62 |
| ▸ | LMNA | P02545 | 2/20 | 0.62 |
| ▸ | MAPT | P10636 | 2/20 | 0.62 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.52 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.51 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.51 |
| ▸ | ALPL | P05186 | 1/20 | 0.51 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.51 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.51 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.47 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Theophylline Anhydrous SCHEMBL30327415 | 0.95 | ATAD2 (0.58) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Guaifenesin SCHEMBL2527795 | 0.83 | CYP1A2 (0.43) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Guaifenesin SCHEMBL2524333 | 0.82 | ADORA2B (0.43) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Theophylline Anhydrous SCHEMBL1321168 | 0.79 | CYP1A2 (1.00) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Theophylline Anhydrous SCHEMBL5181434 | 0.79 | CYP1A2 (1.00) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Theophylline Anhydrous SCHEMBL393183 | 0.79 | CYP1A2 (1.00) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Theophylline Anhydrous SCHEMBL5037 | 0.79 | CYP1A2 (1.00) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Theophylline Anhydrous SCHEMBL11793876 | 0.78 | CYP1A2 (0.86) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Theophylline Anhydrous SCHEMBL3120783 | 0.78 | CYP1A2 (0.76) | CYP1A2LMNAMAPTATAD2ADORA2B | |
| Theophylline Anhydrous SCHEMBL7546366 | 0.78 | CYP1A2 (0.97) | CYP1A2LMNAMAPTATAD2ADORA2B |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101554425-B | Drug for curing chronic bronchitis | BAOCHEN SUN | 2011-02-16 | — | — | CN | disclosed |
| CN-101554425-A | Drug for curing chronic bronchitis | BAOCHEN SUN (CN) | 2009-10-14 | — | — | CN | disclosed |
| EP-0831942-A1 | TRANSDERMAL DRUG DELIVERY DEVICE FOR TREATING ERECTILE DYSFUNCTION | Sam Yang Co., Ltd. (KR) | 1998-04-01 | — | — | EP | disclosed |
| WO-1996032141-A1 | TRANSDERMAL DRUG DELIVERY DEVICE FOR TREATING ERECTILE DYSFUNCTION | SAM YANG CO., LTD. (KR) | 1996-10-17 | — | — | WO | disclosed |