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 | 9/20 | 0.64 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.64 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.64 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.64 |
| ▸ | GDA | Q9Y2T3 | 2/20 | 0.64 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.64 |
| ▸ | POLB | P06746 | 1/20 | 0.64 |
| ▸ | CNR1 | P21554 | 1/20 | 0.64 |
| ▸ | ACHE | P22303 | 1/20 | 0.64 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.64 |
| ▸ | MC3R | P41968 | 1/20 | 0.64 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.64 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.64 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.64 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.47 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.47 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.47 |
| ▸ | PDE4A | P27815 | 1/20 | 0.46 |
| ▸ | PDE4B | Q07343 | 1/20 | 0.46 |
| ▸ | PDE4C | Q08493 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| SCHEMBL4018414 | 0.84 | ADORA2B (0.49) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| SCHEMBL10998 | 0.82 | GDA (0.53) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| SCHEMBL4560085 | 0.82 | GDA (0.53) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| Theophylline Anhydrous SCHEMBL8524559 | 0.81 | ATAD2 (0.62) | ADORA2BADORA2APIK3CDADORA3ADORA1 | |
| Caffeine SCHEMBL16030492 | 0.81 | ADORA2B (0.66) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| Caffeine SCHEMBL8569482 | 0.80 | ADORA2B (1.00) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| Caffeine SCHEMBL29549224 | 0.80 | ADORA2B (1.00) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| Caffeine SCHEMBL5671 | 0.80 | ADORA2B (1.00) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| Caffeine SCHEMBL901194 | 0.80 | ADORA2B (1.00) | ADORA2BADORA2AGDAPIK3CDPOLB | |
| Caffeine SCHEMBL29549294 | 0.80 | ADORA2B (1.00) | ADORA2BADORA2AGDAPIK3CDPOLB |
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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2369939-B1 | FOOD PRODUCTS ENRICHED WITH METHYLXANTHINES | UNILEVER PLC (GB) | 2015-02-18 | — | — | EP | disclosed |
| US-20140127311-A1 | BIO-COMPATIBLE NANO-POLYMER PARTICLES COMPRISING ACTIVE INGREDIENTS FOR PULMONARY APPLICATION | JUSTUS-LIEBIG-UNIVERSITAET GIESSEN (DE) | 2014-05-08 | — | — | US | disclosed |
| US-8475851-B2 | Preparations with wood extracts of locust trees | SYMRISE AG (DE) | 2013-07-02 | — | — | US | disclosed |
| US-20120195870-A1 | PREPARATIONS WITH WOOD EXTRACTS OF LOCUST TREES | SYMRISE AG (DE) | 2012-08-02 | — | — | US | disclosed |
| EP-2451289-A1 | FOOD PRODUCTS WITH IMPROVED TASTE | Unilever NV (NL) | 2012-05-16 | — | — | EP | disclosed |
| US-20120093978-A1 | FOOD PRODUCTS WITH IMPROVED TASTE | CONOPCO, INC., D/B/A UNILEVER | 2012-04-19 | — | — | US | disclosed |
| US-20110318474-A1 | FOOD PRODUCTS ENRICHED WITH METHYLXANTHINES | CONOPCO, INC., D/B/A UNILEVER | 2011-12-29 | — | — | US | disclosed |
| EP-2369939-A2 | FOOD PRODUCTS ENRICHED WITH METHYLXANTHINES | Unilever PLC (GB) | 2011-10-05 | — | — | EP | disclosed |
| US-20110086423-A1 | Cellular Targets for Treatment of Retroviral Infection | FOX CHASE CANCER CENTER | 2011-04-14 | — | — | US | disclosed |
| WO-2011003707-A1 | FOOD PRODUCTS WITH IMPROVED TASTE | UNILEVER NV (NL) | 2011-01-13 | — | — | WO | disclosed |
| WO-2010076112-A2 | FOOD PRODUCTS ENRICHED WITH METHYLXANTHINES | UNILEVER PLC (GB) | 2010-07-08 | — | — | WO | disclosed |
| US-7736848-B2 | Cellular targets for treatment of retroviral infection | FOX CHASE CANCER CENTER (US) | 2010-06-15 | — | — | US | disclosed |
| EP-1346640-B1 | A low fat cocoa extract | NESTLE SA (CH) | 2007-05-09 | — | — | EP | disclosed |
| US-20060024694-A1 | Cellular targets for treatment of retroviral infection | THE INSTITUTE FOR CANCER RESEARCH | 2006-02-02 | — | — | US | disclosed |
| US-20050031762-A1 | Low fat cocoa extract | NESTEC S.A. (CH) | 2005-02-10 | — | — | US | disclosed |
| EP-1489916-A1 | A LOW FAT COCOA EXTRACT | Société des Produits Nestlé S.A. (CH) | 2004-12-29 | — | — | EP | disclosed |
| WO-2003077668-A1 | A LOW FAT COCOA EXTRACT | SOCIETE DES PRODUITS NESTLE S.A. (CH) | 2003-09-25 | — | — | WO | disclosed |
| EP-1346640-A1 | A low fat cocoa extract | Société des Produits Nestlé S.A. (CH) | 2003-09-24 | — | — | EP | disclosed |
| US-6472385-B1 | Compositions and methods to enhance cancer chemotherapy in p53 defective tumors | TRUSTEES OF DARMOUTH COLLEGE | 2002-10-29 | — | — | US | disclosed |
| WO-2001010440-A1 | COMPOSITIONS AND METHODS TO ENHANCE CANCER CHEMOTHERAPY IN p53 DEFECTIVE TUMORS | TRUSTEES OF DARTMOUTH COLLEGE (US) | 2001-02-15 | — | — | 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-20120195870-A1 | PREPARATIONS WITH WOOD EXTRACTS OF LOCUST TREES | LCT, CUTA, GLA | ADORA2B 4243/4885ADORA2A 4763/4885ADORA3 4278/4885 |
“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.