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 | 7/20 | 0.62 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.62 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.62 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.62 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.62 |
| ▸ | POLB | P06746 | 1/20 | 0.62 |
| ▸ | CNR1 | P21554 | 1/20 | 0.62 |
| ▸ | ACHE | P22303 | 1/20 | 0.62 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.62 |
| ▸ | MC3R | P41968 | 1/20 | 0.62 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.62 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.62 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.62 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.62 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.50 |
| ▸ | RXFP1 | Q9HBX9 | 1/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.49 |
| ▸ | TSHR | P16473 | 1/20 | 0.47 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.46 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.46 |
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 SCHEMBL2468803 | 0.88 | ADORA2B (0.59) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL27633522 | 0.86 | ADORA2B (0.61) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL7614321 | 0.85 | ADORA2B (0.53) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL644872 | 0.84 | ADORA2B (0.69) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10638955 | 0.84 | ADORA2B (0.73) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL5088031 | 0.83 | ADORA2B (0.68) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL28605141 | 0.83 | ADORA2B (0.71) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL18152858 | 0.82 | ADORA2B (0.56) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10892640 | 0.82 | ADORA2B (0.86) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| SCHEMBL684044 | 0.81 | ADORA2B (0.49) | 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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103432091-A | Improved-performance tablet and preparation method thereof | ZHONG SHUGUANG | 2013-12-11 | — | — | CN | claimed |
| EP-4464307-A1 | COSMETIC COMPOSITION AND METHODS OF MAKING THE SAME | MPLUS COSMETICS S.R.L. (IT) | 2024-11-20 | — | — | EP | disclosed |
| US-20240374498-A1 | COSMETIC COMPOSITION AND METHODS OF MAKING THE SAME | MPLUS COSMETICS S.R.L. (IT) | 2024-11-14 | — | — | US | disclosed |
| CN-213908496-U | Atomizing device and electron cigarette | 钟术光 | 2021-08-10 | — | — | CN | disclosed |
| CN-111685388-A | Porous device capable of storing and/or delivering substances | 钟术光 | 2020-09-22 | — | — | CN | disclosed |
| US-9278134-B2 | Dual functioning ionic liquids and salts thereof | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ALABAMA (US) | 2016-03-08 | — | — | US | disclosed |
| US-20120046244-A1 | DUAL FUNCTIONING IONIC LIQUIDS AND SALTS THEREOF | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ALABAMA (US) | 2012-02-23 | — | — | US | disclosed |
| WO-2010078300-A1 | DUAL FUNCTIONING IONIC LIQUIDS AND SALTS THEREOF | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ALABAMA (US) | 2010-07-08 | — | — | WO | disclosed |
| EP-1904020-A2 | NEW SLIMMING COSMETIC COMPOSITIONS | Sederma S.A.S. (FR) | 2008-04-02 | — | — | EP | disclosed |
| WO-2007010478-A2 | SLIMMING COSMETIC COMPOSITIONS | SEDERMA (FR) | 2007-01-25 | — | — | WO | 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-20120046244-A1 | DUAL FUNCTIONING IONIC LIQUIDS AND SALTS THEREOF | SLC6A6, SLC10A2, CLK2 | ADORA2B 2561/4885ADORA2A 1554/4885ADORA3 900/4885 |
“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.