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 | 8/20 | 0.60 |
| ▸ | PDE4B known ✓ | Q07343 | 8/20 | 0.60 |
| ▸ | PDE4C known ✓ | Q08493 | 8/20 | 0.60 |
| ▸ | PDE4D known ✓ | Q08499 | 8/20 | 0.60 |
| ▸ | ADORA2A known ✓ | P29274 | 7/20 | 0.60 |
| ▸ | ADORA2B known ✓ | P29275 | 7/20 | 0.60 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 4/20 | 0.60 |
| ▸ | ADORA1 known ✓ | P30542 | 2/20 | 0.60 |
| ▸ | PDE3B known ✓ | Q13370 | 1/20 | 0.43 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.43 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.62 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.60 |
| ▸ | ALPL | P05186 | 1/20 | 0.60 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.60 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.60 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.60 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.55 |
| ▸ | LMNA | P02545 | 1/20 | 0.55 |
| ▸ | MAPT | P10636 | 1/20 | 0.55 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| Caffeine SCHEMBL1044373 | 0.81 | ADORA2B (0.64) | PDE4APDE4BPDE4CPDE4DADORA2A | |
| Theophylline Anhydrous SCHEMBL3051675 | 0.79 | ATAD2 (1.00) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL4560085 | 0.79 | GDA (0.53) | PDE4APDE4BPDE4CPDE4DADORA2A | |
| SCHEMBL10998 | 0.79 | GDA (0.53) | PDE4APDE4BPDE4CPDE4DADORA2A | |
| Theophylline Anhydrous SCHEMBL8595167 | 0.79 | ATAD2 (1.00) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL25398274 | 0.79 | ATAD2 (1.00) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL4915 | 0.79 | ATAD2 (1.00) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL4408878 | 0.79 | ATAD2 (0.70) | ATAD2PDE4APDE4BPDE4CPDE4D | |
| SCHEMBL28079039 | 0.77 | GDA (0.51) | PDE4APDE4BPDE4CPDE4DADORA2A | |
| Ammonia Solution, Strong SCHEMBL28309009 | 0.77 | GDA (0.51) | PDE4APDE4BPDE4CPDE4DADORA2A |
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 |
|---|---|---|---|---|---|---|---|
| US-5965555-A | TREATMENT AND/OR PROPHYLAXIS OF CEREBROVASCULAR DISORDERS CHARACTERIZED BY DAMAGE CAUSED BY ISCHEMIA AND SUBSEQUENT NECROTIC DESTRUCTION OF NERVE CELLS(NEURONS) | HOECHST AKTIENGESELLSCHAFT (DE) | 1999-10-12 | — | — | US | disclosed |