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 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
Claimed or disclosed in 11 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-4221512-B1 | COMPOSITIONS, KITS AND METHODS FOR COLLECTING ANALYTE IN A SALIVA SAMPLE | DECIMA DIAGNOSTICS LLC (US) | 2025-02-26 | — | — | EP | claimed |
| US-20230407369-A1 | COMPOSITIONS, KITS AND METHODS FOR COLLECTING ANALYTE IN A SALIVA SAMPLE | Decima Diagnostics, LLC | 2023-12-21 | — | — | US | claimed |
| CN-116699016-A | Method for detecting caffeine in water by liquid chromatography-mass spectrometry | 中国科学院烟台海岸带研究所 | 2023-09-05 | — | — | CN | claimed |
| EP-4221512-B1 | COMPOSITIONS, KITS AND METHODS FOR COLLECTING ANALYTE IN A SALIVA SAMPLE | DECIMA DIAGNOSTICS LLC (US) | 2025-02-26 | — | — | EP | disclosed |
| US-20240316057-A1 | PULSATILE RELEASE CAFFEINE FORMULATION | GALVENTA AG (TR) | 2024-09-26 | — | — | US | disclosed |
| US-20230407369-A1 | COMPOSITIONS, KITS AND METHODS FOR COLLECTING ANALYTE IN A SALIVA SAMPLE | Decima Diagnostics, LLC | 2023-12-21 | — | — | US | disclosed |
| EP-4277607-A1 | PULSATILE RELEASE CAFFEINE FORMULATION | Galventa AG (CH) | 2023-11-22 | — | — | EP | disclosed |
| CN-116699016-A | Method for detecting caffeine in water by liquid chromatography-mass spectrometry | 中国科学院烟台海岸带研究所 | 2023-09-05 | — | — | CN | disclosed |
| EP-4221512-A1 | COMPOSITIONS, KITS AND METHODS FOR COLLECTING ANALYTE IN A SALIVA SAMPLE | Decima Diagnostics, LLC (US) | 2023-08-09 | — | — | EP | disclosed |
| WO-2022152863-A1 | PULSATILE RELEASE CAFFEINE FORMULATION | GALVENTA GMBH (CH) | 2022-07-21 | — | — | WO | disclosed |
| WO-2022072467-A1 | COMPOSITIONS, KITS AND METHODS FOR COLLECTING ANALYTE IN A SALIVA SAMPLE | DECIMADX, LLC (US) | 2022-04-07 | — | — | 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-20240316057-A1 | PULSATILE RELEASE CAFFEINE FORMULATION | CRH, HCRTR1, HTR1A | ADORA2B 685/4885ADORA2A 219/4885ADORA3 400/4885 |
“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.