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 | 6/20 | 0.69 |
| ▸ | ADORA2A known ✓ | P29274 | 2/20 | 0.69 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.69 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.69 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.69 |
| ▸ | POLB | P06746 | 1/20 | 0.69 |
| ▸ | CNR1 | P21554 | 1/20 | 0.69 |
| ▸ | ACHE | P22303 | 1/20 | 0.69 |
| ▸ | NTSR1 | P30989 | 1/20 | 0.69 |
| ▸ | MC3R | P41968 | 1/20 | 0.69 |
| ▸ | NOTUM | Q6P988 | 1/20 | 0.69 |
| ▸ | SIRT3 | Q9NTG7 | 1/20 | 0.69 |
| ▸ | GDA | Q9Y2T3 | 1/20 | 0.69 |
| ▸ | NR2E1 | Q9Y466 | 1/20 | 0.69 |
| ▸ | RXFP1 | Q9HBX9 | 2/20 | 0.54 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.53 |
| ▸ | TSHR | P16473 | 1/20 | 0.51 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.49 |
| ▸ | LMNA | P02545 | 1/20 | 0.49 |
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 SCHEMBL5088031 | 0.99 | ADORA2B (0.68) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL20856212 | 0.89 | ADORA2B (0.66) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL664929 | 0.88 | ADORA2B (0.64) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL4411922 | 0.87 | ADORA2B (0.59) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10892640 | 0.87 | ADORA2B (0.86) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL10638955 | 0.86 | ADORA2B (0.73) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL6659248 | 0.85 | ADORA2B (0.83) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL28813841 | 0.85 | ADORA2B (0.83) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL28605141 | 0.84 | ADORA2B (0.71) | ADORA2BADORA2APIK3CDPOLBADORA3 | |
| Caffeine SCHEMBL667174 | 0.84 | ADORA2B (0.62) | 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 107 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105579020-B | Formulations comprising sphingosine | 赢创德固赛有限公司 | 2020-01-07 | — | — | CN | claimed |
| CN-103432091-A | Improved-performance tablet and preparation method thereof | ZHONG SHUGUANG | 2013-12-11 | — | — | CN | claimed |
| CN-102018962-B | Polymer intensifier in controlled release preparation | ZHONG SHUGUANG | 2013-11-06 | — | — | CN | claimed |
| US-5922331-A | PROTECTION AGAINST LUMPINESS, EDEMA AND OTHER EFFECTS FO LIPOSUCTION AND COSMETIC SURGERY | CHANEL, INC. (US) | 1999-07-13 | — | — | US | claimed |
| US-20240353394-A1 | ASSAY METHODS FOR SCREENING INHIBITORS OF SICKLE CELL DISEASE, ß-THALASSEMIA, OR SICKLE CELL ß-THALASSEMIA, OR A PHENOTYPE THEREOF | ALEXION PHARMACEUTICALS, INC. (US) | 2024-10-24 | — | — | US | disclosed |
| US-20240343787-A1 | METHODS FOR TREATING SICKLE CELL DISEASE OR BETA THALASSEMIA USING COMPLEMENT ALTERNATIVE PATHWAY INHIBITORS | ALEXION PHARMACEUTICALS, INC. (US) | 2024-10-17 | — | — | US | disclosed |
| US-20240343786-A1 | METHODS FOR TREATING SICKLE CELL DISEASE OR BETA THALASSEMIA USING A COMPLEMENT ALTERNATIVE PATHWAY INHIBITOR | ALEXION PHARMACEUTICALS, INC. (US) | 2024-10-17 | — | — | US | disclosed |
| EP-4387728-A1 | METHODS FOR TREATING SICKLE CELL DISEASE OR BETA THALASSEMIA USING A COMPLEMENT ALTERNATIVE PATHWAY INHIBITOR | Alexion Pharmaceuticals, Inc. (US) | 2024-06-26 | — | — | EP | disclosed |
| EP-4388316-A1 | ASSAY METHODS FOR SCREENING INHIBITORS OF SICKLE CELL DISEASE, BETA-THALASSEMIA, OR SICKLE CELL BETA-THALASSEMIA, OR A PHENOTYPE THEREOF | Alexion Pharmaceuticals, Inc. (US) | 2024-06-26 | — | — | EP | disclosed |
| EP-4387655-A1 | METHODS FOR TREATING SICKLE CELL DISEASE OR BETA THALASSEMIA USING COMPLEMENT ALTERNATIVE PATHWAY INHIBITORS | Alexion Pharmaceuticals, Inc. (US) | 2024-06-26 | — | — | EP | disclosed |
| CN-118103064-A | Methods of treating sickle cell disease or beta thalassemia with inhibitors of the alternative complement pathway | 阿雷克森制药公司 | 2024-05-28 | — | — | CN | disclosed |
| CN-117915942-A | Methods of treating sickle cell disease or beta thalassemia with inhibitors of the alternative complement pathway | 阿雷克森制药公司 | 2024-04-19 | — | — | CN | disclosed |
| US-5958435-A | COMPRISING DISPERSED WATER/OIL PHASE WHERE IN OIL PHASE CONTAINS LIPOSOLUBLE ACTIVE INGREDIENT; AQUEOUS DISPERSION MEDIUM GELLED WITH POLYGLYCERYL METHACRYLATE AND CARBOMERS; SUNSCREEN LOTION, MOISTURIZING CREAM, MAKE-UP CREAM | THE BOOTS COMPANY, PLC (GB) | 1999-09-28 | — | — | US | disclosed |
| US-5922331-A | PROTECTION AGAINST LUMPINESS, EDEMA AND OTHER EFFECTS FO LIPOSUCTION AND COSMETIC SURGERY | CHANEL, INC. (US) | 1999-07-13 | — | — | US | disclosed |
| US-5922331-A | PROTECTION AGAINST LUMPINESS, EDEMA AND OTHER EFFECTS FO LIPOSUCTION AND COSMETIC SURGERY | CHANEL, INC. (US) | 1999-07-13 | — | — | US | disclosed |
| US-5656263-A | AQUEOUS POLYGLYCERYL METHACRYLATE GEL DISPERSED IN WATER IN OIL EMULSIONS; COSMETICS | THE BOOTS COMPANY PLC (GB) | 1997-08-12 | — | — | US | disclosed |
| US-5656278-A | SKIN PROTECTIVE CREAM COMPRISING A MIXTURE OF A CERAMIDE AND A LINOLEIC ACID VEGETABLE OIL | THE BOOTS COMPANY PLC (GB) | 1997-08-12 | — | — | US | disclosed |
| CN-1150904-A | Kenading muscle and anti-paralysis tablet | SHAANXI PROV TRADITIONAL CHINE (CN) | 1997-06-04 | — | — | CN | disclosed |
| US-5576064-A | LIPOSOLUBLE ACTIVE INGREDIENTS; COSMETICS | Uclaf, Roussel (FR) | 1996-11-19 | — | — | US | disclosed |
| US-5278073-A | Colorimetry, quantitative analysis with diazo dyes | STRECK LABORATORIES, INC. (NE) | 1994-01-11 | — | — | US | 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-20240343787-A1 | METHODS FOR TREATING SICKLE CELL DISEASE OR BETA THALASSEMIA USING COMPLEMENT ALTERNATIVE PATHWAY INHIBITORS | HBB, HBG1, HBZ | ADORA2B 2019/4885ADORA2A 3480/4885ADORA3 2031/4885 |
“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.