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 | 8/20 | 0.83 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.83 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.83 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.83 |
| ▸ | POLB | P06746 | 2/20 | 0.83 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.83 |
| ▸ | CNR1 | P21554 | 1/20 | 0.83 |
| ▸ | ACHE | P22303 | 1/20 | 0.83 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.83 |
| ▸ | MC3R | P41968 | 1/20 | 0.83 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.83 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.83 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.83 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.83 |
| ▸ | LMNA | P02545 | 3/20 | 0.65 |
| ▸ | PDE4A | P27815 | 1/20 | 0.65 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.65 |
| ▸ | PDE4C | Q08493 | 1/20 | 0.65 |
| ▸ | PDE4D | Q08499 | 1/20 | 0.65 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.57 |
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 SCHEMBL17966461 | 0.93 | ADORA2B (0.83) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL29590919 | 0.91 | ADORA2B (1.00) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL10478364 | 0.91 | ADORA2B (1.00) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL29549224 | 0.91 | ADORA2B (1.00) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL5671 | 0.91 | ADORA2B (1.00) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL901194 | 0.91 | ADORA2B (1.00) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL29549294 | 0.91 | ADORA2B (1.00) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL8569482 | 0.91 | ADORA2B (1.00) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL17966392 | 0.90 | ADORA2B (0.78) | ADORA2BADORA2APOLBPIK3CDADORA3 | |
| Caffeine SCHEMBL10890279 | 0.90 | ADORA2B (0.96) | ADORA2BADORA2APOLBPIK3CDADORA3 |
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 13 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-109846905-A | A kind of preparation method of infant paracetamol and amantadine hydrochloride particles | 葵花药业集团北京药物研究院有限公司 | 2019-06-07 | — | — | CN | claimed |
| CN-119139238-A | Preparation method of pediatric paracetamol and amantadine hydrochloride granules | 吉林显锋科技制药有限公司 | 2024-12-17 | — | — | CN | disclosed |
| CN-111067094-B | Non-bitter gourd triterpene composition for inhibiting gluconeogenesis and application thereof | 广东省农业科学院蚕业与农产品加工研究所 | 2022-08-30 | — | — | CN | disclosed |
| CN-111084366-B | Application of bitter gourd triterpene as natural bitter agent in beverage | 广东省农业科学院蚕业与农产品加工研究所 | 2022-06-14 | — | — | CN | disclosed |
| WO-2021103170-A1 | NON-BITTER-TASTE BITTER GOURD TRITERPENOID COMPOSITION FOR INHIBITING LIVER GLUCONEOGENESIS AND APPLICATION THEREOF | 广东省农业科学院蚕业与农产品加工研究所 | 2021-06-03 | — | — | WO | disclosed |
| CN-111084366-A | Application of bitter gourd triterpene as natural bitter agent in beverage | 广东省农业科学院蚕业与农产品加工研究所 | 2020-05-01 | — | — | CN | disclosed |
| CN-111067094-A | Non-bitter gourd triterpene composition for inhibiting gluconeogenesis and application thereof | 广东省农业科学院蚕业与农产品加工研究所 | 2020-04-28 | — | — | CN | disclosed |
| CN-109846905-A | A kind of preparation method of infant paracetamol and amantadine hydrochloride particles | 葵花药业集团北京药物研究院有限公司 | 2019-06-07 | — | — | CN | disclosed |
| CN-109846905-A | A kind of preparation method of infant paracetamol and amantadine hydrochloride particles | 葵花药业集团北京药物研究院有限公司 | 2019-06-07 | — | — | CN | disclosed |
| CN-104739903-B | A kind of purslane seed oil composite soft capsule and preparation and applied in strengthen immunity | 新疆源森农业开发有限公司 | 2018-04-27 | — | — | CN | disclosed |
| CN-103068360-B | Use of a mixture of roasted and green coffee beans for regulating skin pigmentation | Nestle Products Technical Assistance Co.,Ltd. (CH) | 2015-11-25 | — | — | CN | disclosed |
| CN-105025977-A | Method and apparatus for drug delivery to a target site | EKOS CORP | 2015-11-04 | — | — | CN | disclosed |
| CN-103068360-A | Use of a mixture of roasted and green coffee beans for regulating skin pigmentation | NESTEC SA | 2013-04-24 | — | — | CN | disclosed |