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 | 0.96 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.96 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.96 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.96 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.96 |
| ▸ | POLB | P06746 | 1/20 | 0.96 |
| ▸ | CNR1 | P21554 | 1/20 | 0.96 |
| ▸ | ACHE | P22303 | 1/20 | 0.96 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.96 |
| ▸ | MC3R | P41968 | 1/20 | 0.96 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.96 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.96 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.96 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.96 |
| ▸ | PDE4A | P27815 | 1/20 | 0.63 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.63 |
| ▸ | PDE4C | Q08493 | 1/20 | 0.63 |
| ▸ | PDE4D | Q08499 | 1/20 | 0.63 |
| ▸ | MAPT | P10636 | 1/20 | 0.58 |
| ▸ | LMNA | P02545 | 1/20 | 0.58 |
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 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549294 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29590919 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL8569482 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL901194 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10478364 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29549224 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL23004680 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10890279 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL5899263 | 0.96 | 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 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-115364363-A | Application of microneedle technology in animal transdermal drug delivery | 江苏鸿测科技发展有限公司 | 2022-11-22 | — | — | CN | claimed |
| US-12142472-B2 | Electrophoretic mass spectrometry probes and systems and uses thereof | PURDUE RESEARCH FOUNDATION (US) | 2024-11-12 | — | — | US | disclosed |
| US-20240087866-A1 | ELECTROPHORETIC MASS SPECTROMETRY PROBES AND SYSTEMS AND USES THEREOF | PURDUE RESEARCH FOUNDATION | 2024-03-14 | — | — | US | disclosed |
| WO-2024040809-A1 | USE OF SODIUM FORMATE IN PREPARATION OF ANTI-INFECTION MEDICAMENT | 中山大学 | 2024-02-29 | — | — | WO | disclosed |
| WO-2024027781-A1 | SELF-DIAGNOSIS DEVICE, PROGRAMMABLE SYSTEM, AND COMPUTER-READABLE STORAGE MEDIUM | 景昱医疗科技（苏州）股份有限公司 | 2024-02-08 | — | — | WO | disclosed |
| US-11854781-B2 | Electrophoretic mass spectrometry probes and systems and uses thereof | PURDUE RESEARCH FOUNDATION (US) | 2023-12-26 | — | — | US | disclosed |
| US-20230066637-A1 | ELECTROPHORETIC MASS SPECTROMETRY PROBES AND SYSTEMS AND USES THEREOF | AMGEN INC. | 2023-03-02 | — | — | US | disclosed |
| CN-115364363-A | Application of microneedle technology in animal transdermal drug delivery | 江苏鸿测科技发展有限公司 | 2022-11-22 | — | — | CN | disclosed |
| CN-115177691-A | Traditional Chinese medicine composition for treating ventricular premature beat and application thereof | 河南中医药大学第一附属医院 | 2022-10-14 | — | — | CN | disclosed |
| CN-114875108-A | In vitro embryo development potential prediction and evaluation technology based on glucose and glutamine level test | 内蒙古农业大学 | 2022-08-09 | — | — | CN | disclosed |
| US-20190019662-A1 | ELECTROPHORETIC MASS SPECTROMETRY PROBES AND SYSTEMS AND USES THEREOF | PURDUE RESEARCH FOUNDATION | 2019-01-17 | — | — | US | disclosed |
| CN-109106842-A | A kind of drug and preparation method thereof for smoking cessation | 陕西省中医医院 | 2019-01-01 | — | — | CN | disclosed |
| CN-105943904-A | Medicine with sedative effect and anticonvulsant effect, and preparation technology and use of medicine | 河南蓝天药业有限公司 | 2016-09-21 | — | — | CN | disclosed |
| CN-103861017-B | Traditional Chinese medicine composition for treating tuberculous pleural effusion and preparation method thereof | LIU MEI (CN) | 2016-05-25 | — | — | CN | disclosed |
| CN-104997902-A | Traditional Chinese medicine composition for curing epilepsy | YU LIANGLIANG | 2015-10-28 | — | — | CN | disclosed |
| CN-103285212-B | Traditional Chinese medicine preparation for treating pediatric epilepsy and preparation method thereof | WANG ZHIXIA | 2014-09-17 | — | — | CN | disclosed |
| CN-103285212-A | Traditional Chinese medicine preparation for treating pediatric epilepsy and preparation method thereof | WANG ZHIXIA | 2013-09-11 | — | — | CN | disclosed |
| CN-101584772-B | Traditional Chinese medicine for treating diabetes surrounding nerve lesion | CHAOHUI FANG | 2011-07-27 | — | — | CN | disclosed |
| CN-101991576-A | Use of xanthine compound and pharmaceutical composition thereof | GUANGDONG MEDI WORLD PHARMACEUTICAL CO LTD | 2011-03-30 | — | — | CN | disclosed |
| CN-101584772-A | A kind of Chinese medicine for the treatment of diabetic peripheral neuropathy | CHAOHUI FANG (CN) | 2009-11-25 | — | — | CN | disclosed |