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 | 11/20 | 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 SCHEMBL901194 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549224 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29590919 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10478364 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549294 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL5671 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL8569482 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL23004680 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL4145708 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL2496244 | 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 125 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-116440137-A | Pharmaceutical composition and preparation method thereof | 苏中药业集团股份有限公司 | 2023-07-18 | — | — | CN | claimed |
| CN-105579020-B | Formulations comprising sphingosine | 赢创德固赛有限公司 | 2020-01-07 | — | — | CN | claimed |
| EP-2702989-B1 | STABLE PHARMACEUTICAL COMPOSITION | KOWA CO (JP) | 2017-08-23 | — | — | EP | claimed |
| CN-105579020-A | Formulations containing sphinganine | EVONIK DEGUSSA GMBH | 2016-05-11 | — | — | CN | claimed |
| US-9192189-B1 | Beverage ice and related methods | MCDERMOTT MARTIN JOHN (US) | 2015-11-24 | — | — | US | claimed |
| EP-2702989-A1 | STABLE PHARMACEUTICAL COMPOSITION | Kowa Company, Ltd. (JP) | 2014-03-05 | — | — | EP | claimed |
| CN-103432091-A | Improved-performance tablet and preparation method thereof | ZHONG SHUGUANG | 2013-12-11 | — | — | CN | claimed |
| US-8029822-B2 | Controlled release of active material contained in core; passageway; rupturable walls; osmosis | Osmotica Kereskedelmi és Seolgáltató KFT (HU) | 2011-10-04 | — | — | US | claimed |
| EP-1629835-A2 | BREAKABLE, CONTROLLED RELEASE DEVICE COMPRISING A PREFORMED PASSAGE | Osmotica Corp. (VG) | 2006-03-01 | — | — | EP | claimed |
| US-20050008702-A1 | Rupturing controlled release device having a preformed passageway | Osmotica Kereskedelmi és Szolgáltató KFT (HU) | 2005-01-13 | — | — | US | claimed |
| US-4181719-A | Analgesic N-acetyl-para-aminophenyl N'-acetylaminothioalkanoates | STERLING DRUG INC. (US) | 1980-01-01 | — | — | US | claimed |
| US-20250221435-A1 | Food Protein-Derived Peptides as Bitter Taste Blockers | UNIVERSITY OF MANITOBA (CA) | 2025-07-10 | — | — | US | disclosed |
| WO-2025105451-A1 | SOLID PREPARATION | 第一三共ヘルスケア株式会社 | 2025-05-22 | — | — | WO | disclosed |
| WO-2025100523-A1 | METHOD FOR PRODUCING SOLID PREPARATION, AND TABLETS | 第一三共ヘルスケア株式会社 | 2025-05-15 | — | — | WO | disclosed |
| CN-119970527-A | Liposome-containing composition for cosmetics | 富士胶片株式会社 | 2025-05-13 | — | — | CN | disclosed |
| US-4945094-A | PROCAINE AND SULFHYDRYL GROUP RELEASING AGENT | SALIM AWS S M (GB) | 1990-07-31 | — | — | US | disclosed |
| US-4482495-A | CHEMICAL INTERMEDIATES FOR ANALGESICS | STERLING DRUG INC. (US) | 1984-11-13 | — | — | US | disclosed |
| US-4405800-A | ANALGESICS | STERLING DRUG INC. (US) | 1983-09-20 | — | — | US | disclosed |
| US-4361703-A | ANALGESICS | STERLING DRUG INC. (US) | 1982-11-30 | — | — | US | disclosed |
| US-4181719-A | Analgesic N-acetyl-para-aminophenyl N'-acetylaminothioalkanoates | STERLING DRUG INC. (US) | 1980-01-01 | — | — | US | disclosed |