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 | |
|---|---|---|---|---|
| ▸ | ADORA2A known ✓ | P29274 | 8/20 | 0.61 |
| ▸ | ADORA2B known ✓ | P29275 | 4/20 | 0.61 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 3/20 | 0.61 |
| ▸ | ADORA1 known ✓ | P30542 | 3/20 | 0.61 |
| ▸ | PIK3CD | O00329 | 2/20 | 0.61 |
| ▸ | POLB | P06746 | 1/20 | 0.61 |
| ▸ | CNR1 | P21554 | 1/20 | 0.61 |
| ▸ | ACHE | P22303 | 1/20 | 0.61 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.61 |
| ▸ | MC3R | P41968 | 1/20 | 0.61 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.61 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.61 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.61 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.61 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.59 |
| ▸ | CHIA | Q9BZP6 | 1/20 | 0.59 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.58 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.58 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.58 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.56 |
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 | |
|---|---|---|---|---|
| Theophylline Anhydrous SCHEMBL17748262 | 0.93 | CYP3A4 (0.63) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL27666855 | 0.93 | CYP3A4 (0.63) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL6396621 | 0.92 | ADORA2A (0.61) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Theophylline Anhydrous SCHEMBL1655326 | 0.90 | MAPK1 (0.66) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Theophylline Anhydrous SCHEMBL2328875 | 0.89 | ADORA2A (0.64) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Theobromine SCHEMBL4024314 | 0.89 | MAPK1 (0.75) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL2364081 | 0.87 | ATAD2 (0.74) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL2478887 | 0.86 | CYP3A4 (0.79) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Theophylline Anhydrous SCHEMBL1963405 | 0.85 | CYP1A2 (0.67) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Theophylline Anhydrous SCHEMBL17748265 | 0.84 | CYP1A2 (0.66) | ADORA2AADORA2BADORA3ADORA1PIK3CD |
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-3217985-A1 | COMPOUNDS FOR THE TREATMENT OF MYOTONIC DYSTROPHY | Universitat de València (ES) | 2017-09-20 | — | — | EP | disclosed |
| WO-2016075285-A1 | COMPOUNDS FOR THE TREATMENT OF MYOTONIC DYSTROPHY | UNIVERSITAT DE VALÈNCIA (ES) | 2016-05-19 | — | — | WO | disclosed |