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 | 10/20 | 0.96 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.96 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.96 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.96 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.96 |
| ▸ | POLB | P06746 | 1/20 | 0.96 |
| ▸ | CNR1 | P21554 | 1/20 | 0.96 |
| ▸ | ACHE | P22303 | 1/20 | 0.96 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.96 |
| ▸ | MC3R | P41968 | 1/20 | 0.96 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.96 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.96 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.96 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.96 |
| ▸ | PDE4A | P27815 | 1/20 | 0.63 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.63 |
| ▸ | PDE4C | Q08493 | 1/20 | 0.63 |
| ▸ | PDE4D | Q08499 | 1/20 | 0.63 |
| ▸ | MAPT | P10636 | 1/20 | 0.58 |
| ▸ | LMNA | P02545 | 1/20 | 0.58 |
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 SCHEMBL5671 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549224 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10478364 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549294 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29590919 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL901194 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL23004680 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL165192 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL2496249 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL20637756 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102264235-A | Food product fortified with methylxanthines | — | 2011-11-30 | — | — | CN | disclosed |
| EP-0612744-B1 | Regeneration of caffeine laden active carbon, using organic solvents | SARA LEE DE NV (NL) | 1998-12-23 | — | — | EP | disclosed |
| US-5399688-A | Caffeine recovery from activated carbon | JACOBS SUCHARD AG (CH) | 1995-03-21 | — | — | US | disclosed |
| EP-0612744-A1 | Regeneration of caffeine laden active carbon, using organic solvents | Sara Lee/DE N.V. (NL) | 1994-08-31 | — | — | EP | disclosed |
| CN-1008790-B | Production process of decaffeinated tea | SUEDDEUTSCHE KALKSTICKSTOFF (DE) | 1990-07-18 | — | — | CN | disclosed |
| CN-85102970-A | The production technology of decaffeination tea | — | 1986-10-15 | — | — | CN | disclosed |