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 | |
|---|---|---|---|---|
| ▸ | PDE4A known ✓ | P27815 | 9/20 | 0.79 |
| ▸ | PDE4B known ✓ | Q07343 | 9/20 | 0.79 |
| ▸ | PDE4C known ✓ | Q08493 | 9/20 | 0.79 |
| ▸ | PDE4D known ✓ | Q08499 | 9/20 | 0.79 |
| ▸ | ADORA2A known ✓ | P29274 | 8/20 | 0.79 |
| ▸ | ADORA2B known ✓ | P29275 | 8/20 | 0.79 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 4/20 | 0.79 |
| ▸ | ADORA1 known ✓ | P30542 | 2/20 | 0.79 |
| ▸ | PDE3B known ✓ | Q13370 | 1/20 | 0.54 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.54 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.81 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.79 |
| ▸ | ALPL | P05186 | 1/20 | 0.79 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.79 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.79 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.79 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.70 |
| ▸ | LMNA | P02545 | 1/20 | 0.70 |
| ▸ | MAPT | P10636 | 1/20 | 0.70 |
| ▸ | CFTR | P13569 | 2/20 | 0.54 |
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 SCHEMBL27466445 | 0.98 | ATAD2 (0.84) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL1274777 | 0.92 | ATAD2 (0.96) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL29007639 | 0.92 | ATAD2 (0.96) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL27525616 | 0.90 | ATAD2 (0.87) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL10972034 | 0.90 | PDE4A (0.96) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL28707336 | 0.90 | ATAD2 (0.93) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL20771721 | 0.90 | ATAD2 (0.93) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL25398274 | 0.90 | ATAD2 (1.00) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL3051675 | 0.90 | ATAD2 (1.00) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL8595167 | 0.90 | ATAD2 (1.00) | ATAD2PDE4APDE4BPDE4CPDE4D |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105294691-A | Preparation process for environment-friendly semisynthetic caffeine | UNIV QINGDAO SCIENCE & TECHNOLOGY | 2016-02-03 | — | — | CN | disclosed |