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 | 10/20 | 1.00 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 1.00 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 1.00 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 1.00 |
| ▸ | PIK3CD | O00329 | 1/20 | 1.00 |
| ▸ | POLB | P06746 | 1/20 | 1.00 |
| ▸ | CNR1 | P21554 | 1/20 | 1.00 |
| ▸ | ACHE | P22303 | 1/20 | 1.00 |
| ▸ | NTSR1 | P30989 | 1/20 | 1.00 |
| ▸ | MC3R | P41968 | 1/20 | 1.00 |
| ▸ | NOTUM | Q6P988 | 1/20 | 1.00 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 1.00 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 1.00 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 1.00 |
| ▸ | PDE4A | P27815 | 1/20 | 0.65 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.65 |
| ▸ | PDE4C | Q08493 | 1/20 | 0.65 |
| ▸ | PDE4D | Q08499 | 1/20 | 0.65 |
| ▸ | MAPT | P10636 | 1/20 | 0.60 |
| ▸ | LMNA | P02545 | 1/20 | 0.60 |
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 SCHEMBL29590919 | 1.00 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549224 | 1.00 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10478364 | 1.00 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549294 | 1.00 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL8569482 | 1.00 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL901194 | 1.00 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL23004680 | 0.98 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL2496249 | 0.98 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL165192 | 0.98 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL20637756 | 0.98 | 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
Appears in 225442 patents — a generic fragment claimed broadly, so it's down-weighted as IP noise. Top by claim status then date:
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6391359-B1 | — | — | None | — | — | US | claimed |
| US-20260144745-A1 | Sugar Free Soft Chew Tablets | FERTIN PHARMA A/S (DK) | 2026-05-28 | — | — | US | claimed |
| US-20260144835-A1 | MULTIFUNCTIONAL NUTRACEUTICAL FOR ENHANCING FEMALE HEALTH | Beltran, Robert R. (US) | 2026-05-28 | — | — | US | claimed |
| US-20260144836-A1 | NUTRACEUTICAL FOR ENHANCED COGNITIVE PERFORMANCE | Herbanized Wellness, LLC (US) | 2026-05-28 | — | — | US | claimed |
| EP-4223352-B1 | DRUG-COATED BALLOON CATHETERS FOR BODY LUMENS | UROTRONIC INC (US) | 2026-05-27 | — | — | EP | claimed |
| EP-4746864-A1 | C5 KETONE COMPOSITIONS AND RELATED METHODS FOR TREATING METABOLIC DYSFUNCTION | Keto Innovations, LLC (US) | 2026-05-27 | — | — | EP | claimed |
| EP-3607938-B1 | PHARMACEUTICAL COMPOSITION | SOVIC BRKICIC LJILJANA (HR) | 2026-05-27 | — | — | EP | claimed |
| EP-4748454-A1 | ANTI-GREY-HAIR COMPOSITION | Wella Germany GmbH (DE) | 2026-05-27 | — | — | EP | claimed |
| EP-3691491-B1 | HYDRATION DEVICE | MIX INNOVATIONS LTD (GB) | 2026-05-27 | — | — | EP | claimed |
| EP-4748455-A1 | ANTI-GREY-HAIR COMPOSITION COMPRISING PLANT EXTRACTS | Wella Germany GmbH (DE) | 2026-05-27 | — | — | EP | claimed |
| US-4042442-A | CAFFEINE AND THEOBROMINE AS POLYMERIZATION INITIATORS | EASTMAN KODAK COMPANY (US) | 1977-08-16 | — | — | US | claimed |
| US-4038031-A | REACTION WITH DIAZONIUM COMPOUND | MILES LABORATORIES, INC. (US) | 1977-07-26 | — | — | US | claimed |
| US-4031251-A | HYDROPHOBIC RESINS | SOCIETE D'ASSISTANCE TECHNIQUE POUR PRODUITS NESTLE S.A. (CH) | 1977-06-21 | — | — | US | claimed |
| US-4028184-A | CULTURING CORYNEBACTERIUM, ARTHROBACTER, MICROBACTERIUM | KIKKOMAN SHOYU CO., LTD. (JA) | 1977-06-07 | — | — | US | claimed |
| US-4010285-A | SACCHARIN | Van Doren, Fred M. (US) | 1977-03-01 | — | — | US | claimed |
| US-4007290-A | Caffeine antagonim | GENERAL FOODS CORPORATION (US) | 1977-02-08 | — | — | US | claimed |
| US-4004038-A | INSTANT FOODS | TEA RESEARCH INSTITUTE OF CEYLON (CL) | 1977-01-18 | — | — | US | claimed |
| US-3985905-A | Decaffeinated coffee of improved aroma and flavor | GENERAL FOODS CORPORATION (US) | 1976-10-12 | — | — | US | claimed |
| US-3961060-A | DOPA, M-TYROSINE, APOMORPHINE, PIPERAZINE DERIVATIVE | ASTRA LAKEMEDAL AKTIEBOLAG (SW) | 1976-06-01 | — | — | US | claimed |
| US-3954663-A | EXTRACTION, XANTHINE DERIVATIVES | TEIKOKU HORININE MFG. CO. LTD. (JA) | 1976-05-04 | — | — | US | claimed |