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 | 4/20 | 0.59 |
| ▸ | ADORA2B known ✓ | P29275 | 4/20 | 0.59 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.59 |
| ▸ | ADORA1 known ✓ | P30542 | 2/20 | 0.59 |
| ▸ | GDA | Q9Y2T3 | 3/20 | 0.59 |
| ▸ | ACHE | P22303 | 2/20 | 0.59 |
| ▸ | PIK3CD | O00329 | 2/20 | 0.59 |
| ▸ | POLB | P06746 | 1/20 | 0.59 |
| ▸ | CNR1 | P21554 | 1/20 | 0.59 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.59 |
| ▸ | MC3R | P41968 | 1/20 | 0.59 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.59 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.59 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.59 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.52 |
| ▸ | CHIA | Q9BZP6 | 1/20 | 0.52 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.48 |
| ▸ | PDE4A | P27815 | 2/20 | 0.47 |
| ▸ | PDE4B | Q07343 | 2/20 | 0.47 |
| ▸ | PDE4C | Q08493 | 2/20 | 0.47 |
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 SCHEMBL7575693 | 0.90 | ADORA2A (0.52) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Caffeine SCHEMBL3124380 | 0.87 | ADORA2B (0.46) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Theobromine SCHEMBL4018409 | 0.84 | CYP3A4 (0.66) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Caffeine SCHEMBL462076 | 0.84 | ADORA2A (0.66) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Theophylline Anhydrous SCHEMBL4408878 | 0.84 | ATAD2 (0.70) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Xanthine SCHEMBL3193095 | 0.84 | GDA (0.62) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Caffeine SCHEMBL16030492 | 0.83 | ADORA2B (0.66) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Proxyphylline SCHEMBL11105304 | 0.82 | SMN1; SMN2 (0.67) | ADORA2BGDAACHEPOLBMAPK1 | |
| Caffeine SCHEMBL17748263 | 0.82 | ADORA2A (0.61) | ADORA2AADORA2BGDAACHEPIK3CD | |
| Caffeine SCHEMBL2364081 | 0.81 | ATAD2 (0.74) | ADORA2AADORA2BGDAACHEPIK3CD |
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 37 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2249782-B1 | HAIR CARE COMPOSITIONS AND METHODS FOR INCREASING HAIR DIAMETER | PROCTER & GAMBLE (US) | 2017-08-30 | — | — | EP | claimed |
| US-20230219957-A1 | SMALL MOLECULE CB002-ANALOGES RESTORE THE P53 PATHWAY AND TARGET S-PHASE CHECKPOINT | BROWN UNIVERSITY | 2023-07-13 | — | — | US | disclosed |
| WO-2021232012-A1 | SMALL MOLECULE CB002-ANALOGUES RESTORE THE P53 PATHWAY AND TARGET S-PHASE CHECKPOINT | BROWN UNIVERSITY (US) | 2021-11-18 | — | — | WO | disclosed |
| US-10959665-B2 | Determining the thickness of hair on the head in a damage-free way | HENKEL AG & CO. KGAA (DE) | 2021-03-30 | — | — | US | disclosed |
| US-20190183409-A1 | DETERMINING THE THICKNESS OF HAIR ON THE HEAD IN A DAMAGE-FREE WAY | HENKEL AG & CO. KGAA (DE) | 2019-06-20 | — | — | US | disclosed |
| CN-105232370-B | Ferment slimming cream and preparation method thereof | 湖北穆兰同大科技有限公司 | 2018-06-05 | — | — | CN | disclosed |
| EP-2249782-B1 | HAIR CARE COMPOSITIONS AND METHODS FOR INCREASING HAIR DIAMETER | PROCTER & GAMBLE (US) | 2017-08-30 | — | — | EP | disclosed |
| CN-105232370-A | Enzyme slimming cream and preparation method thereof | HUBEI MULAN TONGDA TECH CO LTD | 2016-01-13 | — | — | CN | disclosed |
| US-8637237-B2 | Methods, compositions, and systems for the identification of species-specific or developmental stage-specific insecticides | THE UNIVERSITY OF NORTH CAROLINA AT GREENSBORO (US) | 2014-01-28 | — | — | US | disclosed |
| US-20110207707-A1 | Compounds That Act To Modulate Insect Growth And Methods And Systems For Identifying Such Compounds | THE UNIVERSITY OF NORTH CAROLINA AT GREENSBORO | 2011-08-25 | — | — | US | disclosed |
| US-20050049230-A1 | Compounds that act to modulate insect growth and methods and systems for identifying such compounds | UNIVERSITY OF NORTH CAROLINA AT GREENSBORO, THE | 2005-03-03 | — | — | US | disclosed |
| US-20040228936-A1 | Compositions for, and methods of, anti-platelet therapy | MARS, INCORPORATED | 2004-11-18 | — | — | US | disclosed |
| US-6747059-B1 | COCOA EXTRACTS WHICH INCLUDE PROCYANIDIN MONOMERS AND THEIR OLIGOMERS ARE USEFUL IN THE MODULATION OF INFLAMMATORY PATHWAYS, IN THE MAINTENANCE OF THE VASCULAR HEALTH OF A MAMMAL AND AS AN ANTIBACTERIAL TREATMENT. | MARS, INCORPORATED | 2004-06-08 | — | — | US | disclosed |
| EP-1318796-A2 | POLYNUCLEOTIDE INTERCALATOR INTERCEPTORS AND INHIBITORS | Lyles, Mark B. (US) | 2003-06-18 | — | — | EP | disclosed |
| US-6469053-B1 | LIQUID OR DRY COCOA EXTRACTS CAN BE INCLUDED IN FOODS, FOOD SUPPLEMENTS AND PHARMACEUTICALS FOR THE INHIBITION OF COX ACTIVITY, THE INHIBITION OF LOX ACTIVITY, THE ENHANCEMENT OF NITRIC OXIDE PRODUCTION, ETC | MARS INCORPORATED | 2002-10-22 | — | — | US | disclosed |
| WO-2002045707-A2 | POLYNUCLEOTIDE INTERCALATOR INTERCEPTORS AND INHIBITORS | LYLES MARK B (US) | 2002-06-13 | — | — | WO | disclosed |
| WO-2001041775-A2 | USE OF PROCYANIDINS IN THE MAINTENANCE OF VASCULAR HEALTH AND MODULATION OF THE INFLAMMATORY RESPONSE | MARS, INCORPORATED (US) | 2001-06-14 | — | — | WO | disclosed |
| EP-0912181-A1 | APPETITE SUPPRESSION | Nutracorp Scientific, Inc. (US) | 1999-05-06 | — | — | EP | disclosed |
| WO-1998002165-A1 | APPETITE SUPPRESSION | NUTRACORP SCIENTIFIC, INC. (US) | 1998-01-22 | — | — | WO | disclosed |
| US-4390532-A | MUCOPOLYSACCHARIDES, SHIN DISORDERS | DR. CARL HAHN, G.M.B.H. (DE) | 1983-06-28 | — | — | 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 (4 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-20110207707-A1 | Compounds That Act To Modulate Insect Growth And Methods And Systems For Identifying Such Compounds | FXR2, FXR1, NR1H2 | ADORA2A 1976/4885ADORA2B 1939/4885ADORA3 1114/4885 |
| US-20050049230-A1 | Compounds that act to modulate insect growth and methods and systems for identifying such compounds | FXR2, FXR1, NR1H2 | ADORA2A 1976/4885ADORA2B 1939/4885ADORA3 1114/4885 |
| US-20230219957-A1 | SMALL MOLECULE CB002-ANALOGES RESTORE THE P53 PATHWAY AND TARGET S-PHASE CHECKPOINT | TP53, TP53BP1, CHEK1 | ADORA2A 796/4885ADORA2B 3334/4885ADORA3 2129/4885 |
| US-20040228936-A1 | Compositions for, and methods of, anti-platelet therapy | LOX, ALOX15B, PTGIS | ADORA2A 2583/4885ADORA2B 3183/4885ADORA3 3819/4885 |
“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.