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 | 0.64 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.64 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.64 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.64 |
| ▸ | ACHE | P22303 | 2/20 | 0.64 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.64 |
| ▸ | POLB | P06746 | 1/20 | 0.64 |
| ▸ | CNR1 | P21554 | 1/20 | 0.64 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.64 |
| ▸ | MC3R | P41968 | 1/20 | 0.64 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.64 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.64 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.64 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.64 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.51 |
| ▸ | RXFP1 | Q9HBX9 | 2/20 | 0.51 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.50 |
| ▸ | TSHR | P16473 | 2/20 | 0.48 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 2/20 | 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 SCHEMBL7614321 | 0.91 | ADORA2B (0.53) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL644872 | 0.88 | ADORA2B (0.69) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL5088031 | 0.87 | ADORA2B (0.68) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL2468803 | 0.84 | ADORA2B (0.59) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL10892640 | 0.83 | ADORA2B (0.86) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL10638955 | 0.82 | ADORA2B (0.73) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL6659248 | 0.82 | ADORA2B (0.83) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL28813841 | 0.82 | ADORA2B (0.83) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL6708146 | 0.81 | ADORA2B (0.59) | ADORA2BADORA2AACHEPIK3CDPOLB | |
| Caffeine SCHEMBL28605141 | 0.81 | ADORA2B (0.71) | ADORA2BADORA2AACHEPIK3CDPOLB |
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 364 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-12247243-B2 | Direct detection method for tick-borne infections and a cell technology medium for the method | LYME DIAGNOSTICS KFT. (HU) | 2025-03-11 | — | — | US | claimed |
| CN-113373110-B | Application of NSC668394 in preparation of reagent for improving insemination capability of pig sperm | 华南农业大学 | 2023-05-26 | — | — | CN | claimed |
| US-20220162665-A1 | DIRECT DETECTION METHOD FOR TICK-BORNE INFECTIONS AND A CELL TECHNOLOGY MEDIUM FOR THE METHOD | LYME DIAGNOSTICS KFT. (HU) | 2022-05-26 | — | — | US | claimed |
| CN-113853290-A | Substantially flat-bottomed polymer vials and methods of injection stretch blow molding manufacture thereof | SIO2医药产品公司 | 2021-12-28 | — | — | CN | claimed |
| CN-113373110-A | Application of NSC668394 in preparing agent for improving sperm insemination capability of pig | 华南农业大学 | 2021-09-10 | — | — | CN | claimed |
| CN-107648259-A | A kind of emergency method of beef cattle obstruction of omasum | 安徽荷金来农业发展股份有限公司 | 2018-02-02 | — | — | CN | claimed |
| EP-2702989-B1 | STABLE PHARMACEUTICAL COMPOSITION | KOWA CO (JP) | 2017-08-23 | — | — | EP | claimed |
| CN-106170582-A | Pharmaceutical packaging SiO < x > barriers and coating method | SIO2医药产品公司 | 2016-11-30 | — | — | CN | claimed |
| EP-2702989-A1 | STABLE PHARMACEUTICAL COMPOSITION | Kowa Company, Ltd. (JP) | 2014-03-05 | — | — | EP | claimed |
| US-20130224280-A1 | TRANSDERMAL COMPOSITIONS AND METHODS FOR TREATING STRETCH MARKS | TOTH RITA (US) | 2013-08-29 | — | — | US | claimed |
| US-8029770-B2 | Caffeine salt complexes and methods for using the same in the prevention or treatment of cancer | RUTGERS, THE STATE UNIVERSITY (US) | 2011-10-04 | — | — | US | claimed |
| CN-102188432-A | Medicines for preventing and treating epilepsia | LIFU JIANG | 2011-09-21 | — | — | CN | claimed |
| US-20090162299-A1 | Caffeine salt complexes and methods for using the same in the prevention or treatment of cancer | RUTGERS, THE STATE UNIVERSITY | 2009-06-25 | — | — | US | claimed |
| CN-101014333-A | Oral compositions comprising loxoprofen | SANKYO CO (JP) | 2007-08-08 | — | — | CN | claimed |
| US-20050207998-A1 | Caffeine salt complexes and methods for using the same in the prevention or treatment of cancer | RUTGERS, THE STATE UNIVERSITY | 2005-09-22 | — | — | US | claimed |
| US-6689577-B1 | TETRACAINE, MANNITE, MAGNESIUM CHLORIDE, EGTA=(ETHYLENE BIS(ETHYLENENITRILO)) TETRAACETIC ACID, CAFFEINE, SODIUM BENZOATE, GLUCOSE, GLYCEROL, TRISODIUM CITRATE, DISTILLED WATER, CULTURE MEDIA; BORRELIA BURGDORFERI SENSU LATO | Bozsik, Bela P. (HU) | 2004-02-10 | — | — | US | claimed |
| US-6444241-B1 | ENCAPSULATION; SUSTAINED RELEASE | WM. WRIGLEY JR. COMPANY | 2002-09-03 | — | — | US | claimed |
| EP-1155141-A2 | DETECTION OF PATHOGENS, ESPECIALLY SPIROCHETES, FROM BODY FLUIDS | Bozsik, Bél Pal (HU) | 2001-11-21 | — | — | EP | claimed |
| WO-2000049405-A2 | DETECTION OF PATHOGENS, ESPECIALLY SPIROCHETES, FROM BODY FLUIDS | BOZSIK BELA PAL (HU) | 2000-08-24 | — | — | WO | claimed |
| CN-2329059-Y | Quick look-up instrument for incompatibility of drugs in a prescription of 159 kind of injections | GU CHUNWEI (CN) | 1999-07-14 | — | — | CN | claimed |