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 | 0.56 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.56 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.56 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.56 |
| ▸ | ACHE | P22303 | 2/20 | 0.56 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.56 |
| ▸ | POLB | P06746 | 1/20 | 0.56 |
| ▸ | CNR1 | P21554 | 1/20 | 0.56 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.56 |
| ▸ | MC3R | P41968 | 1/20 | 0.56 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.56 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.56 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.56 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.56 |
| ▸ | TSHR | P16473 | 4/20 | 0.53 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.53 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.53 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.53 |
| ▸ | ESR1 | P03372 | 1/20 | 0.53 |
| ▸ | ITGB3 | P05106 | 1/20 | 0.53 |
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 SCHEMBL4063268 | 0.89 | RXFP1 (0.44) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10345108 | 0.86 | ADORA2B (0.50) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29383251 | 0.86 | TP53 (0.47) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29386219 | 0.83 | RXFP1 (0.40) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Etamiphyllin SCHEMBL10386653 | 0.83 | ADORA2B (0.52) | ADORA2BTSHRALDH1A1LMNAALOX15 | |
| SCHEMBL684046 | 0.83 | ADORA2B (0.47) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL667174 | 0.82 | ADORA2B (0.62) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Benorilate SCHEMBL17558524 | 0.82 | HSD17B10 (0.46) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL27633522 | 0.81 | ADORA2B (0.61) | ADORA2BACHEPIK3CDPOLBADORA3 | |
| Aspirin SCHEMBL5467455 | 0.81 | KDM4E (0.49) | ADORA2BPOLBTSHRALDH1A1KDM4E |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103432091-A | Improved-performance tablet and preparation method thereof | ZHONG SHUGUANG | 2013-12-11 | — | — | CN | claimed |
| EP-3956025-A1 | CGRP ANTAGONISTS FOR THE TREATMENT OF MEDICATION OVERUSE HEADACHE, POST-TRAUMATIC HEADACHE, POST-CONCUSSION SYNDROME AND VERTIGO | Allergan Sales, LLC (US) | 2022-02-23 | — | — | EP | disclosed |
| WO-2020214906-A1 | CGRP ANTAGONISTS FOR THE TREATMENT OF MEDICATION OVERUSE HEADACHE, POST-TRAUMATIC HEADACHE, POST-CONCUSSION SYNDROME AND VERTIGO | ALLERGAN SALES, LLC (US) | 2020-10-22 | — | — | WO | disclosed |
| WO-2016168445-A1 | APPARATUS AND METHOD FOR THE ASSESSMENT OF CONCENTRATION PROFILING AND PERMEABILITY RATES | PION INC. (US) | 2016-10-20 | — | — | WO | disclosed |