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 | |
|---|---|---|---|---|
| ▸ | ADORA2A known ✓ | P29274 | 3/20 | 0.68 |
| ▸ | ADORA2B known ✓ | P29275 | 3/20 | 0.68 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.68 |
| ▸ | ADORA1 known ✓ | P30542 | 2/20 | 0.68 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.68 |
| ▸ | POLB | P06746 | 1/20 | 0.68 |
| ▸ | CNR1 | P21554 | 1/20 | 0.68 |
| ▸ | ACHE | P22303 | 1/20 | 0.68 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.68 |
| ▸ | MC3R | P41968 | 1/20 | 0.68 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.68 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.68 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.68 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.68 |
| ▸ | PDE2A | O00408 | 1/20 | 0.48 |
| ▸ | PDE1A | P54750 | 1/20 | 0.48 |
| ▸ | PDE1B | Q01064 | 1/20 | 0.48 |
| ▸ | PDE1C | Q14123 | 1/20 | 0.48 |
| ▸ | PDE4A | P27815 | 1/20 | 0.48 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.48 |
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 | |
|---|---|---|---|---|
| SCHEMBL461786 | 0.84 | PDE2A (0.62) | ADORA2AADORA2BADORA3ADORA1POLB | |
| Water SCHEMBL28799658 | 0.82 | PDE2A (0.60) | ADORA2AADORA2BADORA3ADORA1POLB | |
| Caffeine SCHEMBL29549224 | 0.82 | ADORA2B (1.00) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL5671 | 0.82 | ADORA2B (1.00) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL10478364 | 0.82 | ADORA2B (1.00) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL29590919 | 0.82 | ADORA2B (1.00) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL29549294 | 0.82 | ADORA2B (1.00) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL901194 | 0.82 | ADORA2B (1.00) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL8569482 | 0.82 | ADORA2B (1.00) | ADORA2AADORA2BADORA3ADORA1PIK3CD | |
| Caffeine SCHEMBL23004680 | 0.81 | ADORA2B (0.96) | ADORA2AADORA2BADORA3ADORA1PIK3CD |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103837612-B | Method for measuring related substances of doxofylline injection | 黑龙江福和华星制药集团股份有限公司 | 2016-10-05 | — | — | CN | disclosed |
| US-20130052280-A1 | USE OF THEBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | CONOPCO,INC., D/B/A UNILEVER | 2013-02-28 | — | — | US | disclosed |
| EP-2531195-A1 | USE OF THEOBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | Unilever NV (NL) | 2012-12-12 | — | — | EP | disclosed |
| WO-2011095389-A1 | USE OF THEOBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | UNILEVER NV (NL) | 2011-08-11 | — | — | WO | disclosed |
| CN-101955494-A | Metal complexes of N-heterocyclic carbenes as radiopharmaceuticals and antibiotics | UNIV AKRON | 2011-01-26 | — | — | CN | 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-20130052280-A1 | USE OF THEBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | APOB, BHMT, HDLBP | ADORA2A 651/4885ADORA2B 476/4885ADORA3 769/4885 |
“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.