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 | 9/20 | 0.72 |
| ▸ | ADORA2B known ✓ | P29275 | 5/20 | 0.72 |
| ▸ | ADORA1 known ✓ | P30542 | 3/20 | 0.72 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.72 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.74 |
| ▸ | PDE4A | P27815 | 9/20 | 0.72 |
| ▸ | PDE4B | Q07343 | 9/20 | 0.72 |
| ▸ | PDE4C | Q08493 | 9/20 | 0.72 |
| ▸ | PDE4D | Q08499 | 9/20 | 0.72 |
| ▸ | PIK3CD | O00329 | 2/20 | 0.72 |
| ▸ | ALPL | P05186 | 1/20 | 0.72 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.72 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.72 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.72 |
| ▸ | POLB | P06746 | 1/20 | 0.71 |
| ▸ | CNR1 | P21554 | 1/20 | 0.71 |
| ▸ | ACHE | P22303 | 1/20 | 0.71 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.71 |
| ▸ | MC3R | P41968 | 1/20 | 0.71 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.71 |
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 SCHEMBL465972 | 0.94 | CYP1A2 (0.78) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Caffeine SCHEMBL27666855 | 0.90 | CYP3A4 (0.63) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Caffeine SCHEMBL6396621 | 0.89 | ADORA2A (0.61) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Caffeine SCHEMBL17748263 | 0.87 | ADORA2A (0.61) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL1655326 | 0.87 | MAPK1 (0.66) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL25398274 | 0.86 | ATAD2 (1.00) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL3051675 | 0.86 | ATAD2 (1.00) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL8595167 | 0.86 | ATAD2 (1.00) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL4915 | 0.86 | ATAD2 (1.00) | ATAD2ADORA2APDE4APDE4BPDE4C | |
| Theophylline Anhydrous SCHEMBL2328875 | 0.86 | ADORA2A (0.64) | ATAD2ADORA2APDE4APDE4BPDE4C |
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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5817600-A | A METHYL XANTHINE AND A GIBBERELLIN, DEVELOPMENT, ENHANCEMENT OF FLOWER COLOR | BRITISH TECHNOLOGY GROUP LIMITED (GB) | 1998-10-06 | — | — | US | claimed |
| CN-116439302-A | Quick cold tea powder extraction device | 武汉城市职业学院 | 2023-07-18 | — | — | CN | disclosed |
| EP-3873941-A1 | ANTI-HUMAN PD-1 ANTIBODY CRYSTALS AND METHODS OF USE THEREOF | Merck Sharp & Dohme Corp. (US) | 2021-09-08 | — | — | EP | disclosed |
| CN-112841369-A | Preparation method of selenium-rich aizoon stonecrop herb and mulberry leaf tea | 成都菩提高能科技有限公司 | 2021-05-28 | — | — | CN | disclosed |
| CN-212818224-U | Utilize tealeaves to draw apparatus for producing tea caffeine of waste water production of tea polyphenol | 格律药业有限公司 | 2021-03-30 | — | — | CN | disclosed |
| CN-111480831-A | Compound anticancer dietary therapy health-preserving nutritional meal formula | 姜宏杰 | 2020-08-04 | — | — | CN | disclosed |
| CN-107684012-A | A kind of spirulina tea birthday noodle powder and processing method | 刘玉锋 | 2018-02-13 | — | — | CN | disclosed |
| EP-3217985-A1 | COMPOUNDS FOR THE TREATMENT OF MYOTONIC DYSTROPHY | Universitat de València (ES) | 2017-09-20 | — | — | EP | disclosed |
| CN-106538745-A | A kind of ripe tea production technology of Pu'er tea and ginseng mixture | 高凤玲 | 2017-03-29 | — | — | CN | disclosed |
| CN-106343352-A | Spirulina tea birthday noodles and preparation method | 北京福寿星绿色食品科技有限责任公司 | 2017-01-25 | — | — | CN | disclosed |
| US-20110208539-A1 | SYSTEM AND METHOD FOR AUTOMATIC DETECTION OF A PLURALITY OF SP02 TIME SERIES PATTERN TYPES | LYNN LAWRENCE A | 2011-08-25 | — | — | US | disclosed |
| CN-100434075-C | Usage of caffeine and its analogue in resistance of hepatitis B replication and use thereof in preparation of medicament for treating viral hepatitis | INST BIOENGINEERING ACADEMY MILITARY MEDICAL SCIENCES PLA (CN) | 2008-11-19 | — | — | CN | disclosed |
| CN-101305758-A | Broussonetia papyrifera leaves tea and its preparation method | SHANGWEN LIU (CN) | 2008-11-19 | — | — | CN | disclosed |
| CN-1969856-A | Usage of caffeine and its analogue in resistance of hepatitis B replication and use thereof in preparation of medicament for treating viral hepatitis | INST BIOENGINEERING ACADEMY MILITARY MEDICAL SCIENCES PLA (CN) | 2007-05-30 | — | — | CN | disclosed |
| CN-1251273-A | Food additive | LIU HONGYUAN (CN) | 2000-04-26 | — | — | CN | disclosed |
| CN-1217156-A | Health-care fragrent rice | LIU HONGYUAN (CN) | 1999-05-26 | — | — | CN | disclosed |
| EP-0330517-B2 | Method, system and devices for the assay and detection of biochemical molecules | SOLARCARE TECHNOLOGIES CORP (US) | 1997-02-05 | — | — | EP | disclosed |
| US-4931066-A | Hair dye mixture of direct dye and xanthine derivative | L'OREAL (FR) | 1990-06-05 | — | — | US | disclosed |
| EP-0330517-A2 | Method, system and devices for the assay and detection of biochemical molecules | SOLARCARE TECHNOLOGIES CORPORATION (US) | 1989-08-30 | — | — | EP | disclosed |
| US-4820490-A | LIGHT EMITTING DIODE WITH LIQUID PERMEABLE COATING, REAGENT FOR BODY FLUID LIGAND | MILES INC. (US) | 1989-04-11 | — | — | US | disclosed |