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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADORA2B known ✓ | P29275 | 7/20 | 0.43 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.43 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.43 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.43 |
| ▸ | POLB | P06746 | 2/20 | 0.43 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.43 |
| ▸ | CNR1 | P21554 | 1/20 | 0.43 |
| ▸ | ACHE | P22303 | 1/20 | 0.43 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.43 |
| ▸ | MC3R | P41968 | 1/20 | 0.43 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.43 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.43 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.43 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.43 |
| ▸ | LMNA | P02545 | 3/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 3/20 | 0.42 |
| ▸ | TNF | P01375 | 3/20 | 0.38 |
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 SCHEMBL20797203 | 0.91 | ADORA2B (0.52) | ADORA2BPOLBPIK3CDADORA3CNR1 | |
| Caffeine SCHEMBL20797205 | 0.91 | ADORA2B (0.52) | ADORA2BPOLBPIK3CDADORA3CNR1 | |
| Caffeine SCHEMBL452067 | 0.82 | ADORA2B (0.64) | ADORA2BPOLBPIK3CDADORA3CNR1 | |
| Caffeine SCHEMBL6013759 | 0.81 | ADORA2B (0.59) | ADORA2BPOLBPIK3CDADORA3CNR1 | |
| Caffeine SCHEMBL28250257 | 0.80 | ADORA2B (0.61) | ADORA2BPOLBPIK3CDADORA3CNR1 | |
| Caffeine SCHEMBL6013758 | 0.80 | TNF (0.57) | ADORA2BPOLBPIK3CDADORA3CNR1 | |
| Caffeine SCHEMBL2409052 | 0.79 | ADORA2B (0.51) | ADORA2BPOLBPIK3CDADORA3CNR1 | |
| SCHEMBL290077 | 0.77 | ALDH1A1 (0.44) | LMNA | |
| SCHEMBL2226419 | 0.77 | ALDH1A1 (0.44) | LMNA | |
| Caffeine SCHEMBL28137424 | 0.76 | ADORA2B (0.58) | ADORA2BPOLBPIK3CDADORA3CNR1 |
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-3681482-A1 | ORAL COMPOSITIONS, METHODS AND USES THEREOF | UNIVERSIDADE CATOLICA PORTUGUESA (PT) | 2020-07-22 | — | — | EP | disclosed |
| WO-2019049103-A1 | ORAL COMPOSITIONS, METHODS AND USES THEREOF | UNIVERSIDADE CATÓLICA PORTUGUESA (PT) | 2019-03-14 | — | — | WO | disclosed |