Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Caffeine. 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 | |
|---|---|---|---|---|
| ▸ | ADORA2A known ✓ | P29274 | 7/20 | 0.52 |
| ▸ | ADORA2B known ✓ | P29275 | 6/20 | 0.52 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.52 |
| ▸ | ADORA1 known ✓ | P30542 | 2/20 | 0.52 |
| ▸ | PDE4A | P27815 | 5/20 | 0.52 |
| ▸ | PDE4B | Q07343 | 5/20 | 0.52 |
| ▸ | PDE4C | Q08493 | 5/20 | 0.52 |
| ▸ | PDE4D | Q08499 | 5/20 | 0.52 |
| ▸ | PIK3CD | O00329 | 2/20 | 0.52 |
| ▸ | ALPL | P05186 | 1/20 | 0.52 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.52 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.52 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.52 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.51 |
| ▸ | CHIA | Q9BZP6 | 1/20 | 0.51 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.50 |
| ▸ | GDA | Q9Y2T3 | 3/20 | 0.48 |
| ▸ | ACHE | P22303 | 2/20 | 0.48 |
| ▸ | POLB | P06746 | 1/20 | 0.48 |
| ▸ | CNR1 | P21554 | 1/20 | 0.48 |
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 SCHEMBL2355447 | 0.90 | ADORA2A (0.59) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Caffeine SCHEMBL27770451 | 0.89 | CHIT1 (0.52) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Caffeine SCHEMBL16030492 | 0.85 | ADORA2B (0.66) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL4408878 | 0.84 | ATAD2 (0.70) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Caffeine SCHEMBL2364081 | 0.82 | ATAD2 (0.74) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Dyphylline SCHEMBL5595886 | 0.80 | LMNA (0.55) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Caffeine SCHEMBL6396621 | 0.79 | ADORA2A (0.61) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL1172658 | 0.79 | CYP1A2 (0.74) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Caffeine SCHEMBL3124380 | 0.79 | ADORA2B (0.46) | ADORA2AADORA2BPDE4APDE4BPDE4C | |
| Caffeine SCHEMBL27666855 | 0.78 | CYP3A4 (0.63) | ADORA2AADORA2BPDE4APDE4BPDE4C |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1235618-A2 | BIOCONJUGATION IN VIVO TO PULMONARY OR BLOOD COMPONENTS | Conjuchem, Inc. (CA) | 2002-09-04 | — | — | EP | disclosed |
| WO-2001017568-A2 | BIOCONJUGATION IN VIVO TO PULMONARY OR BLOOD COMPONENTS | CONJUCHEM, INC. (CA) | 2001-03-15 | — | — | WO | disclosed |