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 | |
|---|---|---|---|---|
| ▸ | ADORA2B known ✓ | P29275 | 8/20 | 0.54 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.54 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.54 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.54 |
| ▸ | ACHE | P22303 | 2/20 | 0.54 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.54 |
| ▸ | POLB | P06746 | 1/20 | 0.54 |
| ▸ | CNR1 | P21554 | 1/20 | 0.54 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.54 |
| ▸ | MC3R | P41968 | 1/20 | 0.54 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.54 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.54 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.54 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.54 |
| ▸ | SLC7A5 | Q01650 | 1/20 | 0.52 |
| ▸ | RXFP1 | Q9HBX9 | 3/20 | 0.45 |
| ▸ | SMN1; SMN2 | Q16637 | 3/20 | 0.45 |
| ▸ | LMNA | P02545 | 3/20 | 0.45 |
| ▸ | USP2 | O75604 | 1/20 | 0.45 |
| ▸ | TNF | P01375 | 1/20 | 0.45 |
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 SCHEMBL5069479 | 1.00 | ADORA2B (0.54) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| SCHEMBL20577842 | 0.85 | ADORA2B (0.48) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| SCHEMBL16529337 | 0.85 | ADORA2B (0.48) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL7977114 | 0.82 | ADORA2B (0.81) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Paraxanthine SCHEMBL22411243 | 0.81 | ALDH1A1 (0.56) | SLC7A5LMNATSHRPMP22ALDH1A1 | |
| Caffeine SCHEMBL20856212 | 0.79 | ADORA2B (0.66) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10638955 | 0.78 | ADORA2B (0.73) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL22773561 | 0.78 | ADORA2B (0.61) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL6659248 | 0.78 | ADORA2B (0.83) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| SCHEMBL8803064 | 0.78 | ADORA2B (0.55) | ADORA2BACHERXFP1SMN1; SMN2LMNA |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1539242-A4 | A COMPOSITION AND METHOD TO AUGMENT AND SUSTAIN NEUROTRANSMITTER PRODUCTION | SHELL WILLIAM E (US) | 2008-10-29 | — | — | EP | disclosed |
| EP-1539242-A2 | A COMPOSITION AND METHOD TO AUGMENT AND SUSTAIN NEUROTRANSMITTER PRODUCTION | Shell, William E. (US) | 2005-06-15 | — | — | EP | disclosed |
| WO-2004020403-A2 | A COMPOSITION AND METHOD TO AUGMENT AND SUSTAIN NEUROTRANSMITTER PRODUCTION | SHELL WILLIAM E (US) | 2004-03-11 | — | — | WO | disclosed |