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 SCHEMBL5671 | 1.00 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| 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 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
Claimed or disclosed in 66 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-3354140-B1 | PROCESS FOR MANUFACTURE OF A HEALTH-PROMOTING FRUIT ENERGY DRINK | LA SAD TRADE SP Z O O (PL) | 2021-08-18 | — | — | EP | claimed |
| CN-105343097-A | Composition containing caffeine and application and manufacturing method of composition containing caffeine | TIANJIN JIANLAIDE TECHNOLOGY CO LTD | 2016-02-24 | — | — | CN | claimed |
| US-11062794-B2 | Olfactory signature and odorant mixture having the same | YEDA RESEARCH AND DEVELOPMENT CO. LTD. (IL) | 2021-07-13 | — | — | US | disclosed |
| WO-2021103170-A1 | NON-BITTER-TASTE BITTER GOURD TRITERPENOID COMPOSITION FOR INHIBITING LIVER GLUCONEOGENESIS AND APPLICATION THEREOF | 广东省农业科学院蚕业与农产品加工研究所 | 2021-06-03 | — | — | WO | disclosed |
| CN-110734996-B | Molecular markers linked with caffeine content of tea tree and application thereof | 广东省农业科学院茶叶研究所 | 2020-09-08 | — | — | CN | disclosed |
| CN-110734996-A | group molecular marker linked with caffeine content of tea tree and application thereof | 广东省农业科学院茶叶研究所 | 2020-01-31 | — | — | CN | disclosed |
| CN-109645189-A | A method of utilizing coffee drupe extracting caffeine | 廊坊市维金农业科技有限公司 | 2019-04-19 | — | — | CN | disclosed |
| CN-109152380-A | The material for adsorbing caffeine, the system for adsorbing caffeine, the correlation technique for going the system of caffeine and removing caffeine from solution | 迪卡提诺股份有限公司 | 2019-01-04 | — | — | CN | disclosed |
| US-20180253534-A1 | OLFACTORY SIGNATURE AND ODORANT MIXTURE HAVING THE SAME | YEDA RESEARCH AND DEVELOPMENT CO. LTD. (IL) | 2018-09-06 | — | — | US | disclosed |
| EP-3220882-A1 | HAIR CARE COMPOSITIONS COMPRISING DEHYDROXANTHAN GUM | The Procter and Gamble Company (US) | 2017-09-27 | — | — | EP | disclosed |
| EP-3209372-A1 | STIMULATION DEVICES AND METHODS FOR TREATING DRY EYE | Oculeve, Inc. (US) | 2017-08-30 | — | — | EP | disclosed |
| US-5773219-A | IRRADIATING CELL CULTURE WITH FLORESCENT LIGHT; ADDING CAFFEINE; INCUBATION | THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) | 1998-06-30 | — | — | US | disclosed |
| WO-1993019741-A1 | A pharmaceutical formulation | BENZON PHARMA A/S (DK) | 1993-10-14 | — | — | WO | disclosed |
| EP-0417256-A4 | NOVEL N-(SULFOMETHYL)-N'-ARYLUREAS | — | 1991-09-25 | — | — | EP | disclosed |
| EP-0417256-A1 | NOVEL N-(SULFOMETHYL)-N'-ARYLUREAS. | NUTRASWEET CO (US) | 1991-03-20 | — | — | EP | disclosed |
| WO-1990011695-A1 | NOVEL N-(SULFOMETHYL)-N'-ARYLUREAS | THE NUTRASWEET COMPANY (US) | 1990-10-18 | — | — | WO | disclosed |
| US-4904773-A | FORMING COMPLEXES WITH CYCLODEXTRIN | ALLELIX INC. (CA) | 1990-02-27 | — | — | US | disclosed |
| US-4877631-A | TREATMENT WITH AN ACID | DOUWE EGBERTS KONINKLIJKE TABAKSFABRIEK-KOFFIEBRANDERIJEN-THEEHANDEL N.V. (NL) | 1989-10-31 | — | — | US | disclosed |
| US-4331694-A | Removal of caffeine by selective adsorption using zeolite adsorbents | UNION CARBIDE CORPORATION (US) | 1982-05-25 | — | — | US | disclosed |
| US-4160042-A | DECAFFEINATION, DEACIDIFICATION | FARR DAVID R | 1979-07-03 | — | — | US | disclosed |