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 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.52 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.52 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.52 |
| ▸ | ACHE | P22303 | 2/20 | 0.52 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.52 |
| ▸ | POLB | P06746 | 1/20 | 0.52 |
| ▸ | CNR1 | P21554 | 1/20 | 0.52 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.52 |
| ▸ | MC3R | P41968 | 1/20 | 0.52 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.52 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.52 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.52 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.52 |
| ▸ | TNF | P01375 | 5/20 | 0.52 |
| ▸ | RXFP1 | Q9HBX9 | 2/20 | 0.45 |
| ▸ | TP53 | P04637 | 1/20 | 0.45 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.45 |
| ▸ | PDE4A | P27815 | 2/20 | 0.44 |
| ▸ | PDE4B | Q07343 | 2/20 | 0.44 |
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 SCHEMBL6013758 | 0.92 | TNF (0.57) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL28250257 | 0.90 | ADORA2B (0.61) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL452067 | 0.90 | ADORA2B (0.64) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL6013759 | 0.89 | ADORA2B (0.59) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL28002404 | 0.88 | ADORA2B (0.68) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL2409052 | 0.82 | ADORA2B (0.51) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL20797205 | 0.81 | ADORA2B (0.52) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL20797203 | 0.81 | ADORA2B (0.52) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL5454805 | 0.78 | ADORA2B (0.56) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Antipyrine SCHEMBL375507 | 0.77 | ADORA2B (0.45) | ADORA2BADORA2AACHEPIK3CDPOLB |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108752343-B | Preparation method of citric acid caffeine | 江苏天晟药业股份有限公司 | 2020-11-10 | — | — | CN | claimed |
| CN-108752343-A | A kind of preparation method of caffeine citrate | 江苏天晟药业股份有限公司 | 2018-11-06 | — | — | CN | claimed |
| CN-108752343-B | Preparation method of citric acid caffeine | 江苏天晟药业股份有限公司 | 2020-11-10 | — | — | CN | disclosed |
| CN-108752343-A | A kind of preparation method of caffeine citrate | 江苏天晟药业股份有限公司 | 2018-11-06 | — | — | CN | disclosed |