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 | 3/20 | 0.44 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.44 |
| ▸ | ADORA2A known ✓ | P29274 | 1/20 | 0.44 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.44 |
| ▸ | RXFP1 | Q9HBX9 | 3/20 | 0.44 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.44 |
| ▸ | POLB | P06746 | 1/20 | 0.44 |
| ▸ | CNR1 | P21554 | 1/20 | 0.44 |
| ▸ | ACHE | P22303 | 1/20 | 0.44 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.44 |
| ▸ | MC3R | P41968 | 1/20 | 0.44 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.44 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.44 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.44 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.44 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.42 |
| ▸ | TSHR | P16473 | 2/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.42 |
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 SCHEMBL29386219 | 0.94 | RXFP1 (0.40) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29383251 | 0.90 | TP53 (0.47) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL18152858 | 0.89 | ADORA2B (0.56) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Benorilate SCHEMBL17558524 | 0.87 | HSD17B10 (0.46) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL6865944 | 0.85 | ADORA2B (0.61) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL15758254 | 0.84 | ADORA2B (0.59) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL29620669 | 0.83 | TP53 (0.51) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Aspirin SCHEMBL4660338 | 0.80 | HSD17B10 (0.67) | POLBTSHRALDH1A1KDM4EHSD17B10 | |
| Caffeine SCHEMBL10345108 | 0.77 | ADORA2B (0.50) | RXFP1ADORA2BPIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL667174 | 0.75 | ADORA2B (0.62) | RXFP1ADORA2BPIK3CDPOLBADORA3 |
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 34 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2008116165-A9 | METHODS AND SYSTEMS OF DELIVERING MEDICATION VIA INHALATION | NEXT SAFETY INC (US) | 2009-06-11 | — | — | WO | claimed |
| WO-2008116165-A2 | METHODS AND SYSTEMS OF DELIVERING MEDICATION VIA INHALATION | NEXT SAFETY, INC. (US) | 2008-09-25 | — | — | WO | claimed |
| US-20080066741-A1 | METHODS AND SYSTEMS OF DELIVERING MEDICATION VIA INHALATION | HUNTER, CHARLES ERIC | 2008-03-20 | — | — | US | claimed |
| US-12630614-B2 | Treatment of headache using anti-CGRP antibodies hereof | H. LUNDBECK A/S (DK) | 2026-05-19 | — | — | US | disclosed |
| EP-4731664-A1 | COMBINATIONAL TREATMENT | H. Lundbeck A/S (DK) | 2026-04-29 | — | — | EP | disclosed |
| US-20250368726-A1 | TREATMENT OF HEADACHE USING ANTI-CGRP ANTIBODIES | H LUNDBECK AS (DK) | 2025-12-04 | — | — | US | disclosed |
| US-20250368727-A1 | ACUTE TREATMENT AND RAPID TREATMENT OF HEADACHE USING ANTI-CGRP ANTIBODIES | H LUNDBECK AS (DK) | 2025-12-04 | — | — | US | disclosed |
| US-12391749-B2 | Acute treatment and rapid treatment of headache using anti-CGRP antibodies | H. LUNDBECK A/S (DK) | 2025-08-19 | — | — | US | disclosed |
| US-12384836-B2 | Treatment of headache using anti-CGRP antibodies | H. LUNDBECK A/S (DK) | 2025-08-12 | — | — | US | disclosed |
| US-20250215069-A1 | TREATMENT OF CLUSTER HEADACHE USING ANTI-CGRP ANTIBODIES | H. LUNDBECK A/S (DK) | 2025-07-03 | — | — | US | disclosed |
| US-12215144-B2 | Acute treatment and rapid treatment of headache using anti-CGRP antibodies | H. LUNDBECK A/S (DK) | 2025-02-04 | — | — | US | disclosed |
| EP-4153148-A1 | PHARMACEUTICAL COMPOSITION | GlaxoSmithKline Consumer Healthcare Holdings (US) LLC (US) | 2023-03-29 | — | — | EP | disclosed |
| WO-2023026245-A1 | TREATMENT OF CLUSTER HEADACHE USING ANTI-CGRP ANTIBODIES | H. LUNDBECK A/S (DK) | 2023-03-02 | — | — | WO | disclosed |
| CN-115715188-A | Pharmaceutical composition | 葛兰素史克消费者健康控股(美国)有限责任公司 | 2023-02-24 | — | — | CN | disclosed |
| US-20220251178-A1 | TREATMENT OF HEADACHE USING ANTI-CGRP ANTIBODIESHEREOF | H. LUNDBECK A/S (DK) | 2022-08-11 | — | — | US | disclosed |
| WO-2022118225-A1 | PRODUCT DELIVERY DEVICES AND METHODS | BREATHE RESTORE, INC. (US) | 2022-06-09 | — | — | WO | disclosed |
| EP-3962522-A1 | TREATMENT OF HEADACHE USING ANTI-CGRP ANTIBODIES | H. Lundbeck A/S (DK) | 2022-03-09 | — | — | EP | disclosed |
| EP-2827884-A1 | SILK RESERVOIRS FOR DRUG DELIVERY | Trustees Of Tufts College (US) | 2015-01-28 | — | — | EP | disclosed |
| WO-2013148158-A1 | LASER-ACTUATED THERAPEUTIC NANOPARTICLES | PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) | 2013-10-03 | — | — | WO | disclosed |
| WO-2013142119-A1 | SILK RESERVOIRS FOR DRUG DELIVERY | TRUSTEES OF TUFTS COLLEGE (US) | 2013-09-26 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-12630614-B2 | Treatment of headache using anti-CGRP antibodies hereof | CALCB, CALCA, CALCRL | ADORA2B 648/4885ADORA3 1909/4885ADORA2A 2001/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.