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 | 8/20 | 0.73 |
| ▸ | ADORA2A known ✓ | P29274 | 3/20 | 0.73 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.73 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.73 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.79 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.79 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.79 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.73 |
| ▸ | POLB | P06746 | 1/20 | 0.73 |
| ▸ | CNR1 | P21554 | 1/20 | 0.73 |
| ▸ | ACHE | P22303 | 1/20 | 0.73 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.73 |
| ▸ | MC3R | P41968 | 1/20 | 0.73 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.73 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.73 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.73 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.73 |
| ▸ | PDE4A | P27815 | 2/20 | 0.54 |
| ▸ | PDE4B | Q07343 | 2/20 | 0.54 |
| ▸ | PDE4C | Q08493 | 2/20 | 0.54 |
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 SCHEMBL6551434 | 0.90 | CYP3A4 (0.64) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Theobromine SCHEMBL11599459 | 0.89 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Theobromine SCHEMBL3184 | 0.89 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Theobromine SCHEMBL1690622 | 0.89 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Caffeine SCHEMBL27666855 | 0.89 | CYP3A4 (0.63) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Caffeine SCHEMBL6396621 | 0.88 | ADORA2A (0.61) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Theobromine SCHEMBL4021232 | 0.88 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Theobromine SCHEMBL606388 | 0.88 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Theobromine SCHEMBL29658415 | 0.88 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2BADORA2A | |
| Theobromine SCHEMBL7926330 | 0.88 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2BADORA2A |
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 40 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1147706-B1 | Growth stimulating composition for plants | INABONOS SA (ES) | 2005-06-29 | — | — | EP | claimed |
| JP-6133729-A | — | — | None | — | — | JP | disclosed |
| CN-114540410-B | Application of transcription factor CsDUF1 for regulating and controlling synthesis of tea tree caffeine in regulating and controlling synthesis of tea tree caffeine | 华南农业大学 | 2024-02-27 | — | — | CN | disclosed |
| WO-2024028916-A1 | ARTICLE COMPRISING A NATURAL POLYMER-BASED PATCH PRODUCT AND CORRESPONDING PRODUCTION METHOD | BAKEL S.R.L. (IT) | 2024-02-08 | — | — | WO | disclosed |
| WO-2023170718-A1 | COMPOSITION TO BE ELECTROSPUN | BAKEL S.R.L. (IT) | 2023-09-14 | — | — | WO | disclosed |
| US-11540551-B2 | Edible edible composition with low caffeine | INTERNATIONAL IP HOLDINGS LLC (US) | 2023-01-03 | — | — | US | disclosed |
| CN-114540410-A | Application of transcription factor CsDUF1 for regulating and controlling synthesis of caffeine of tea tree in regulating and controlling synthesis of caffeine of tea tree | 华南农业大学 | 2022-05-27 | — | — | CN | disclosed |
| US-20210121469-A1 | Edible Energy Composition | INTERNATIONAL IP HOLDINGS LLC (US) | 2021-04-29 | — | — | US | disclosed |
| US-20210077517-A1 | Edible Energy Composition | International IP Holdings (US) | 2021-03-18 | — | — | US | disclosed |
| US-10881661-B2 | Edible energy composition | INTERNATIONAL IP HOLDINGS LLC (US) | 2021-01-05 | — | — | US | disclosed |
| US-20120277179-A1 | Edible Energy Composition | BioClinical Development Inc. (US) | 2012-11-01 | — | — | US | disclosed |
| EP-2373283-A2 | PROCESS FOR OBTAINING EXTRACTS CONTAINING METHYLXANTHINE DERIVATIVES FROM CAKES OF PLANTS OF THE GENUS THEOBROMA, AS WELL AS COMPOSITION AND USE OF SAID EXTRACT | Natura Cosméticos S.A. (BR) | 2011-10-12 | — | — | EP | disclosed |
| WO-2010066015-A2 | PROCESS FOR OBTAINING EXTRACTS CONTAINING METHYLXANTHINE DERIVATIVES FROM CAKES OF PLANTS OF THE GENUS THEOBROMA, AS WELL AS COMPOSITION AND USE OF SAID EXTRACT | Natura Cosméticos S.A. (BR) | 2010-06-17 | — | — | WO | disclosed |
| EP-1383537-A4 | NOVEL CHOCOLATE COMPOSITION AS DELIVERY SYSTEM FOR NUTRIENTS AND MEDICATIONS | ALTAFFER PAULO (US) | 2005-09-14 | — | — | EP | disclosed |
| EP-1383537-A1 | NOVEL CHOCOLATE COMPOSITION AS DELIVERY SYSTEM FOR NUTRIENTS AND MEDICATIONS | Altaffer, Paulo (US) | 2004-01-28 | — | — | EP | disclosed |
| WO-2002078746-A1 | NOVEL CHOCOLATE COMPOSITION AS DELIVERY SYSTEM FOR NUTRIENTS AND MEDICATIONS | ALTAFFER, PAULO (US) | 2002-10-10 | — | — | WO | disclosed |
| WO-1996030344-A9 | PYRIMIDINE COMPOUNDS | — | 1999-02-11 | — | — | WO | disclosed |
| EP-0817773-A2 | PYRIMIDINE COMPOUNDS | THE SECRETARY OF STATE FOR DEFENCE (GB) | 1998-01-14 | — | — | EP | disclosed |
| JP-H06133729-A | PRODUCTION OF NEW FOOD MATERIAL FROM OOLONG TEA LEAF AS RAW MATERIAL | MORINAGA & CO LTD | 1994-05-17 | — | — | JP | disclosed |
| US-4070487-A | Method of stimulating appetite in ruminants and ruminant feed containing appetite stimulant | HERSHEY FOODS CORPORATION (US) | 1978-01-24 | — | — | US | disclosed |