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 | 5/20 | 0.59 |
| ▸ | ADORA2A known ✓ | P29274 | 3/20 | 0.59 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.59 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.59 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.64 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.64 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.64 |
| ▸ | GDA | Q9Y2T3 | 2/20 | 0.62 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.59 |
| ▸ | POLB | P06746 | 1/20 | 0.59 |
| ▸ | CNR1 | P21554 | 1/20 | 0.59 |
| ▸ | ACHE | P22303 | 1/20 | 0.59 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.59 |
| ▸ | MC3R | P41968 | 1/20 | 0.59 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.59 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.59 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.59 |
| ▸ | BLM | P54132 | 2/20 | 0.53 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.53 |
| ▸ | LMNA | P02545 | 1/20 | 0.53 |
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 | |
|---|---|---|---|---|
| Theobromine SCHEMBL28735869 | 0.91 | CYP3A4 (0.77) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Caffeine SCHEMBL2478887 | 0.90 | CYP3A4 (0.79) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Caffeine SCHEMBL28735826 | 0.83 | CYP3A4 (0.77) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Paraxanthine SCHEMBL28735832 | 0.82 | CYP3A4 (0.79) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Theobromine SCHEMBL3184 | 0.80 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Theobromine SCHEMBL1690622 | 0.80 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Theobromine SCHEMBL11599459 | 0.80 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Caffeine SCHEMBL27666855 | 0.80 | CYP3A4 (0.63) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Theobromine SCHEMBL27585139 | 0.79 | CYP3A4 (0.55) | CYP3A4PMP22MAPK1GDAADORA2B | |
| Caffeine SCHEMBL6396621 | 0.79 | ADORA2A (0.61) | CYP3A4PMP22MAPK1GDAADORA2B |
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 |
|---|---|---|---|---|---|---|---|
| CN-112424364-A | Compositions and methods for reducing caffeine content in coffee beans | 热带生物科学英国有限公司 | 2021-02-26 | — | — | CN | disclosed |
| US-20040128709-A1 | Composite utilization of a group of genes in biosynthetic pathway of caffeine | NARA INSTITUTE OF SCIENCE AND TECHNOLOGY (JP) | 2004-07-01 | — | — | US | disclosed |
| EP-1386970-A1 | Combined utilization of genes in the biosynthetic pathway of caffeine | Nara Institute of Science and Technology (JP) | 2004-02-04 | — | — | EP | disclosed |