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 SCHEMBL9010463 | 1.00 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL5671 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10478364 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL901194 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL8569482 | 0.98 | ADORA2B (1.00) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL23004680 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL9390943 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL569367 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL18191784 | 0.96 | ADORA2B (0.96) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL20637756 | 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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-12036237-B2 | Bromide source for use in treating autism spectral disorder | INSERM (INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE) (FR) | 2024-07-16 | — | — | US | disclosed |
| US-20230256009-A1 | BROMIDE SOURCE FOR USE IN TREATING AUTISM SPECTRAL DISORDER | INSERM, INSTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE (FR) | 2023-08-17 | — | — | US | disclosed |
| US-11666599-B2 | Bromide source for use in treating autism spectral disorder | INSERM, INTITUT NATIONAL DE LA SANTE ET DE LA RECHERCHE MEDICALE (FR) | 2023-06-06 | — | — | US | disclosed |
| US-20210106613-A1 | BROMIDE SOURCE FOR USE IN TREATING AUTISM SPECTRAL DISORDER | INRA, INSTITUT NATIONAL DE LA RECHERCHE AGRONOMIQUE (FR) | 2021-04-15 | — | — | US | disclosed |
| EP-3544599-A1 | BROMIDE SOURCE FOR USE IN TREATING AUTISM SPECTRAL DISORDER | (INSERM) Institut National de la Santé et de la Recherche Médicale (FR) | 2019-10-02 | — | — | EP | disclosed |
| WO-2018096184-A1 | BROMIDE SOURCE FOR USE IN TREATING AUTISM SPECTRAL DISORDER | TERALI INNOV SAS (FR) | 2018-05-31 | — | — | WO | disclosed |