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 | 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 SCHEMBL29549224 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL901194 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29590919 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL8569482 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549294 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10478364 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL5671 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL23004680 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL165192 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL2496249 | 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 17 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20180221636-A1 | Artificial Pancreas System and Method Therefor | These Three Medical Inc. (US) | 2018-08-09 | — | — | US | claimed |
| CN-117137029-A | Preparation process of cold extraction coffee extract with high caffeine content | 广州泽力医药科技有限公司 | 2023-12-01 | — | — | CN | disclosed |
| CN-113546089-B | Application of 1-ethyl-3, 7-dimethyl xanthine in preparation of medicine for treating pneumonia | 四川大学华西医院 | 2023-04-28 | — | — | CN | disclosed |
| US-20180221636-A1 | Artificial Pancreas System and Method Therefor | These Three Medical Inc. (US) | 2018-08-09 | — | — | US | disclosed |
| EP-2970332-B1 | CHEMICAL ENTITIES | FUNDACIÓN CENTRO NAC DE INVESTIGACIONES ONCOLÓGICAS CARLOS III (ES) | 2018-02-28 | — | — | EP | disclosed |
| US-9453031-B2 | Chemical entities | FUNDACIÓN CENTRO NACIONAL DE INVESTIGACIONES ONCOLÓGICAS CARLOS III (ES) | 2016-09-27 | — | — | US | disclosed |
| US-20160024112-A1 | CHEMICAL ENTITIES | FUNDACIÓN CENTRO NACIONAL DE INVESTIGACIONES ONCOLÓGICAS CARLOS III (ES) | 2016-01-28 | — | — | US | disclosed |
| EP-2970332-A1 | CHEMICAL ENTITIES | Fundación Centro Nacional de Investigaciones Oncológicas Carlos III (ES) | 2016-01-20 | — | — | EP | disclosed |
| WO-2014140644-A1 | CHEMICAL ENTITIES | FUNDACIÓN CENTRO NACIONAL DE INVESTIGACIONES ONCOLÓGICAS CARLOS III (ES) | 2014-09-18 | — | — | WO | disclosed |
| US-20130136810-A1 | COMPOSITIONS AND METHODS FOR PROMOTING WEIGHT LOSS AND INCREASING ENERGY | NORTHERN INNOVATIONS AND FORMULATIONS CORP. (CA) | 2013-05-30 | — | — | US | disclosed |
| US-8372447-B2 | Compositions and methods for promoting weight loss and increasing energy | NORTHERN INNOVATIONS AND FORMULATIONS CORP. (CA) | 2013-02-12 | — | — | US | disclosed |
| US-20120034323-A1 | COMPOSITIONS AND METHODS FOR PROMOTING WEIGHT LOSS AND INCREASING ENERGY | NORTHERN INNOVATIONS AND FORMULATIONS CORP. (CA) | 2012-02-09 | — | — | US | disclosed |
| US-7989009-B2 | Composition and method for promoting weight loss | ADVOCARE INTERNATIONAL, L.P. (US) | 2011-08-02 | — | — | US | disclosed |
| US-20100136147-A1 | DIET SUPPLEMENT FOR CAUSING WEIGHT LOSS | NORTHERN INNOVATIONS AND FORMULATIONS CORP. (CA) | 2010-06-03 | — | — | US | disclosed |
| WO-2008028268-A1 | DIET SUPPLEMENT FOR CAUSING WEIGHT LOSS COMPRISING CISSUS QUANDRANGULANS, GREEN TEA AND CAFFEINE | MULTI FORMULATIONS LTD. (CA) | 2008-03-13 | — | — | WO | disclosed |
| US-20070178216-A1 | Composition and method for promoting weight loss | ADVOCARE INTENATIONAL, L.P. | 2007-08-02 | — | — | US | disclosed |
| US-20070178176-A1 | Composition and method for promoting weight loss | ADVOCARE INTERNATIONAL, L.P. | 2007-08-02 | — | — | US | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20160024112-A1 | CHEMICAL ENTITIES | ATR, RB1, TP53 | ADORA2B 2303/4885ADORA2A 1976/4885ADORA3 2048/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.