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 | 7/20 | 0.66 |
| ▸ | ADORA2B known ✓ | P29275 | 6/20 | 0.66 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 4/20 | 0.61 |
| ▸ | ADORA1 known ✓ | P30542 | 2/20 | 0.61 |
| ▸ | PIK3CD | O00329 | 2/20 | 0.61 |
| ▸ | POLB | P06746 | 1/20 | 0.61 |
| ▸ | CNR1 | P21554 | 1/20 | 0.61 |
| ▸ | ACHE | P22303 | 1/20 | 0.61 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.61 |
| ▸ | MC3R | P41968 | 1/20 | 0.61 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.61 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.61 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.61 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.61 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.55 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.55 |
| ▸ | LMNA | P02545 | 2/20 | 0.55 |
| ▸ | MAPT | P10636 | 2/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.55 |
| ▸ | TSHR | P16473 | 1/20 | 0.55 |
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 | |
|---|---|---|---|---|
| Theobromine SCHEMBL4465592 | 0.86 | ADORA2B (0.68) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Caffeine SCHEMBL2364081 | 0.84 | ATAD2 (0.74) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Theophylline Anhydrous SCHEMBL1128138 | 0.84 | ADORA2A (0.77) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Caffeine SCHEMBL28735826 | 0.84 | CYP3A4 (0.77) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Caffeine SCHEMBL2355447 | 0.84 | ADORA2A (0.59) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Caffeine SCHEMBL27666855 | 0.83 | CYP3A4 (0.63) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Caffeine SCHEMBL17748263 | 0.83 | ADORA2A (0.61) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Caffeine SCHEMBL6396621 | 0.82 | ADORA2A (0.61) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| 1-Methylxanthine SCHEMBL10996 | 0.81 | ADORA2B (1.00) | ADORA2AADORA2BADORA3PIK3CDADORA1 | |
| Pentoxifylline SCHEMBL7317208 | 0.81 | ADORA2B (0.70) | ADORA2AADORA2BADORA3ACHEPMP22 |
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 44 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-111936466-A | Compounds for the treatment of cardiac arrhythmias and heart failure | 埃利克斯生物技术公司 | 2020-11-13 | — | — | CN | disclosed |
| 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 |
| EP-1893614-B1 | INHIBITOR COMPOUNDS | UNIV DUNDEE (GB) | 2013-05-22 | — | — | EP | disclosed |
| WO-2012160085-A1 | BIO-COMPATIBLE NANO-POLYMER PARTICLES COMPRISING ACTIVE INGREDIENTS FOR PULMONARY APPLICATION | JUSTUS-LIEBIG-UNIVERSITÄT GIESSEN (DE) | 2012-11-29 | — | — | WO | disclosed |
| US-20120195870-A1 | PREPARATIONS WITH WOOD EXTRACTS OF LOCUST TREES | SYMRISE AG (DE) | 2012-08-02 | — | — | US | disclosed |
| US-8207175-B2 | Inhibitor compounds | UNIVERSITY COURT OF THE UNIVERSITY OF DUNDEE (GB) | 2012-06-26 | — | — | 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 |
| WO-2003090673-A2 | COMPOSITIONS AND METHODS FOR PROMOTING WEIGHT LOSS, THERMOGENESIS, APPETITE SUPPRESSION, LEAN MUSCLE MASS, INCREASING METABOLISM AND BOOSTING ENERGY LEVELS, AND USE AS A DIETARY SUPPLEMENT IN MAMMALS | RTC RESEARCH & DEVELOPMENT, LLC. (US) | 2003-11-06 | — | — | WO | 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 |
| EP-1032264-A4 | METHOD OF ENHANCING THE ANTIMICROBIAL PROPERTIES OF ANTIBACTERIAL ANTIBIOTICS | BADAWAY MOHAMMED A (US) | 2002-10-30 | — | — | 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 |
| EP-1032264-A1 | METHOD OF ENHANCING THE ANTIMICROBIAL PROPERTIES OF ANTIBACTERIAL ANTIBIOTICS | Badaway, Mohammed A. (US) | 2000-09-06 | — | — | EP | disclosed |
| WO-2000010390-A1 | METHOD OF ENHANCING THE ANTIMICROBIAL PROPERTIES OF ANTIBACTERIAL ANTIBIOTICS | BADAWAY MOHAMMED A (US) | 2000-03-02 | — | — | WO | disclosed |
| US-4542123-A | TYROSINE PLUS CARBOHYDRATE | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 1985-09-17 | — | — | US | disclosed |
| EP-0083993-A1 | Compositions for use in increasing brain tyrosine levels | MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) | 1983-07-20 | — | — | EP | 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 | ADORA2A 4763/4885ADORA2B 4243/4885ADORA3 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.