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 | |
|---|---|---|---|---|
| ▸ | ADORA2A known ✓ | P29274 | 9/20 | 0.63 |
| ▸ | ADORA2B known ✓ | P29275 | 5/20 | 0.63 |
| ▸ | ADORA1 known ✓ | P30542 | 3/20 | 0.63 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.63 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.78 |
| ▸ | LMNA | P02545 | 1/20 | 0.78 |
| ▸ | MAPT | P10636 | 1/20 | 0.78 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.67 |
| ▸ | CHIA | Q9BZP6 | 1/20 | 0.67 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.65 |
| ▸ | PDE4A | P27815 | 9/20 | 0.63 |
| ▸ | PDE4B | Q07343 | 9/20 | 0.63 |
| ▸ | PDE4C | Q08493 | 9/20 | 0.63 |
| ▸ | PDE4D | Q08499 | 9/20 | 0.63 |
| ▸ | PIK3CD | O00329 | 2/20 | 0.63 |
| ▸ | ALPL | P05186 | 1/20 | 0.63 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.63 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.63 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.63 |
| ▸ | POLB | P06746 | 1/20 | 0.62 |
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 SCHEMBL2364081 | 0.94 | ATAD2 (0.74) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Isobutylmethylxanthine SCHEMBL9353075 | 0.89 | PDE4A (0.68) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL1963405 | 0.89 | CYP1A2 (0.67) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL1321168 | 0.88 | CYP1A2 (1.00) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL5037 | 0.88 | CYP1A2 (1.00) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL5181434 | 0.88 | CYP1A2 (1.00) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL393183 | 0.88 | CYP1A2 (1.00) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL17748265 | 0.88 | CYP1A2 (0.66) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL1022085 | 0.87 | CYP1A2 (0.97) | CYP1A2LMNAMAPTCHIT1CHIA | |
| Theophylline Anhydrous SCHEMBL19987964 | 0.87 | CYP1A2 (0.97) | CYP1A2LMNAMAPTCHIT1CHIA |
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 10 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-102164591-A | Combinations of a rate control agent and an A-2-alpha receptor antagonist for use in multidetector computed tomography methods | GILEAD PALO ALTO INC | 2011-08-24 | — | — | CN | claimed |
| EP-2344145-A1 | COMBINATIONS OF A RATE CONTROL AGENT AND AN A-2-ALPHA RECEPTOR ANTAGONIST FOR USE IN MULTIDETECTOR COMPUTED TOMOGRAPHY METHODS | Gilead Sciences, Inc. (US) | 2011-07-20 | — | — | EP | claimed |
| US-20100086483-A1 | METHOD OF MULTIDETECTOR COMPUTED TOMAGRAPHY | GILEAD PALO ALTO, INC. | 2010-04-08 | — | — | US | claimed |
| WO-2010037122-A1 | COMBINATIONS OF A RATE CONTROL AGENT AND AN A-2-ALPHA RECEPTOR ANTAGONIST FOR USE IN MULTIDETECTOR COMPUTED TOMOGRAPHY METHODS | GILEAD PALO ALTO, INC. (US) | 2010-04-01 | — | — | WO | claimed |
| EP-3217985-A1 | COMPOUNDS FOR THE TREATMENT OF MYOTONIC DYSTROPHY | Universitat de València (ES) | 2017-09-20 | — | — | EP | disclosed |
| WO-2016075285-A1 | COMPOUNDS FOR THE TREATMENT OF MYOTONIC DYSTROPHY | UNIVERSITAT DE VALÈNCIA (ES) | 2016-05-19 | — | — | WO | disclosed |
| CN-102164591-A | Combinations of a rate control agent and an A-2-alpha receptor antagonist for use in multidetector computed tomography methods | GILEAD PALO ALTO INC | 2011-08-24 | — | — | CN | disclosed |
| EP-2344145-A1 | COMBINATIONS OF A RATE CONTROL AGENT AND AN A-2-ALPHA RECEPTOR ANTAGONIST FOR USE IN MULTIDETECTOR COMPUTED TOMOGRAPHY METHODS | Gilead Sciences, Inc. (US) | 2011-07-20 | — | — | EP | disclosed |
| US-20100086483-A1 | METHOD OF MULTIDETECTOR COMPUTED TOMAGRAPHY | GILEAD PALO ALTO, INC. | 2010-04-08 | — | — | US | disclosed |
| WO-2010037122-A1 | COMBINATIONS OF A RATE CONTROL AGENT AND AN A-2-ALPHA RECEPTOR ANTAGONIST FOR USE IN MULTIDETECTOR COMPUTED TOMOGRAPHY METHODS | GILEAD PALO ALTO, INC. (US) | 2010-04-01 | — | — | 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-20100086483-A1 | METHOD OF MULTIDETECTOR COMPUTED TOMAGRAPHY | ADORA2A, ADORA3, ADORA1 | ADORA2A 1/4885ADORA2B 5/4885ADORA1 3/4885 |
“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.