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 | 5/20 | 0.61 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.61 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.61 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.61 |
| ▸ | POLB | P06746 | 2/20 | 0.61 |
| ▸ | ACHE | P22303 | 2/20 | 0.61 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.61 |
| ▸ | CNR1 | P21554 | 1/20 | 0.61 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.61 |
| ▸ | MC3R | P41968 | 1/20 | 0.61 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.61 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.61 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.61 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.61 |
| ▸ | RXFP1 | Q9HBX9 | 8/20 | 0.54 |
| ▸ | TRPA1 | O75762 | 2/20 | 0.50 |
| ▸ | TP53 | P04637 | 1/20 | 0.49 |
| ▸ | MEN1 | O00255 | 2/20 | 0.49 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.49 |
| ▸ | MAPT | P10636 | 2/20 | 0.49 |
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 SCHEMBL15758254 | 0.99 | ADORA2B (0.59) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Caffeine SCHEMBL7977114 | 0.87 | ADORA2B (0.81) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Caffeine SCHEMBL27832765 | 0.85 | KMT2A (0.56) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Caffeine SCHEMBL4063268 | 0.85 | RXFP1 (0.44) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Caffeine SCHEMBL29620669 | 0.83 | TP53 (0.51) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Proxyphylline SCHEMBL11205823 | 0.82 | SMN1; SMN2 (0.69) | POLBRXFP1TRPA1TP53MEN1 | |
| Caffeine SCHEMBL20856212 | 0.81 | ADORA2B (0.66) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Caffeine SCHEMBL10638955 | 0.80 | ADORA2B (0.73) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Butalbital SCHEMBL2523453 | 0.80 | TRPA1 (0.43) | ADORA2BPOLBACHEPIK3CDADORA3 | |
| Caffeine SCHEMBL6659248 | 0.80 | ADORA2B (0.83) | ADORA2BPOLBACHEPIK3CDADORA3 |
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 51 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-109875979-A | A kind of metho kahuangmin sustained release pellet and preparation method thereof | 陕西修风生物科技有限公司 | 2019-06-14 | — | — | CN | claimed |
| CN-109531375-A | A kind of polissoir and the technique using polissoir production paracetamol caffein atificial cow-bezoar | 安徽东盛友邦制药有限公司 | 2019-03-29 | — | — | CN | claimed |
| CN-109528661-A | A kind of paracetamol caffein atificial cow-bezoar pellet particle and preparation method thereof | 安徽东盛友邦制药有限公司 | 2019-03-29 | — | — | CN | claimed |
| CN-109498657-A | A kind of paracetamol caffein atificial cow-bezoar of antipyretic effect and preparation method thereof | 安徽东盛友邦制药有限公司 | 2019-03-22 | — | — | CN | claimed |
| CN-109481468-A | A kind of preparation method of paracetamol caffein atificial cow-bezoar pellet | 安徽东盛友邦制药有限公司 | 2019-03-19 | — | — | CN | claimed |
| CN-109464467-A | A kind of paracetamol caffein atificial cow-bezoar and preparation method thereof with slow releasing function | 安徽东盛友邦制药有限公司 | 2019-03-15 | — | — | CN | claimed |
| CN-104606232-A | Artificial cowbezoar and chlorpenaleate capsule and preparation method thereof | Shanghai huayuan anhui renji pharmaceutical co ltd | 2015-05-13 | — | — | CN | claimed |
| CN-104224789-A | Preparation method of paracetamol capsule | ANHUI ANKEHENGYI MEDICINE CO LTD | 2014-12-24 | — | — | CN | claimed |
| CN-1230180-C | External medicine for killing and inhibiting fungus | CHEN YUN (CN) | 2005-12-07 | — | — | CN | claimed |
| CN-1579405-A | External medicine for killing and inhibiting fungus | CHEN YUN (CN) | 2005-02-16 | — | — | CN | claimed |
| CN-107103202-B | Medical information processing method | 杭州逸曜信息技术有限公司 | 2020-11-27 | — | — | CN | disclosed |
| CN-110237097-A | A kind of Fufang Anfenwanan capsules pellet and preparation method thereof | 江西铜鼓仁和制药有限公司 | 2019-09-17 | — | — | CN | disclosed |
| CN-109954034-A | A kind of preparation method for treating chill, wind-heat, the drug of influenza and its oral solution | 酒钢医院 | 2019-07-02 | — | — | CN | disclosed |
| CN-109920509-A | Medicine information recognition methods, device, computer equipment and storage medium | 平安科技（深圳）有限公司 | 2019-06-21 | — | — | CN | disclosed |
| CN-109875979-A | A kind of metho kahuangmin sustained release pellet and preparation method thereof | 陕西修风生物科技有限公司 | 2019-06-14 | — | — | CN | disclosed |
| EP-1446659-A2 | SYSTEMS AND METHODS FOR THE GENERATION OF CRYSTALLINE POLYMORPHS | THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) | 2004-08-18 | — | — | EP | disclosed |
| EP-1200088-B1 | PARACETAMOL AND DROTAVERINE CONTAINING COMPOSITION | CHINOIN GYOGYSZER ES VEGYESZET (HU) | 2003-06-04 | — | — | EP | disclosed |
| WO-2003033462-A2 | SYSTEMS AND METHODS FOR THE GENERATION OF CRYSTALLINE POLYMORPHS | THE REGENTS OF THE UNIVERSITY OF MICHIGAN (US) | 2003-04-24 | — | — | WO | disclosed |
| EP-1200088-A2 | PARACETAMOL AND DROTAVERINE CONTAINING COMPOSITION | CHINOIN Gyògyszer és Vegyészeti Termékek Gyára RT. (HU) | 2002-05-02 | — | — | EP | disclosed |
| WO-2001007024-A2 | PARACETAMOL AND DROTAVERINE CONTAINING COMPOSITION | Chinoin Gyógyszer és Vegyészeti Termékek Gyára Rt. (HU) | 2001-02-01 | — | — | WO | disclosed |