Known targets — ChEMBL curated mechanism
ADORA1ADORA2AADORA2BADORA3PDE3APDE3BPDE4APDE4BPDE4CPDE4D
The experimentally established mechanism targets of Theophylline Anhydrous. 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 | 10/20 | 0.64 |
| ▸ | PDE4A known ✓ | P27815 | 9/20 | 0.64 |
| ▸ | PDE4B known ✓ | Q07343 | 9/20 | 0.64 |
| ▸ | PDE4C known ✓ | Q08493 | 9/20 | 0.64 |
| ▸ | PDE4D known ✓ | Q08499 | 9/20 | 0.64 |
| ▸ | ADORA2B known ✓ | P29275 | 6/20 | 0.64 |
| ▸ | ADORA1 known ✓ | P30542 | 3/20 | 0.64 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.64 |
| ▸ | PDE3B known ✓ | Q13370 | 1/20 | 0.43 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.43 |
| ▸ | MAPK1 | P28482 | 3/20 | 0.64 |
| ▸ | PIK3CD | O00329 | 2/20 | 0.64 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.64 |
| ▸ | ALPL | P05186 | 1/20 | 0.64 |
| ▸ | TMIGD3 | P0DMS9 | 1/20 | 0.64 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.64 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.64 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.64 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.62 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.58 |
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 | |
|---|---|---|---|---|
| Theophylline Anhydrous SCHEMBL1655326 | 0.99 | MAPK1 (0.66) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Caffeine SCHEMBL6396621 | 0.98 | ADORA2A (0.61) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Caffeine SCHEMBL27666855 | 0.96 | CYP3A4 (0.63) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL17748262 | 0.96 | CYP3A4 (0.63) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL17748265 | 0.94 | CYP1A2 (0.66) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Theophylline Anhydrous SCHEMBL1963405 | 0.93 | CYP1A2 (0.67) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Caffeine SCHEMBL17748263 | 0.89 | ADORA2A (0.61) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Theobromine SCHEMBL4024314 | 0.87 | MAPK1 (0.75) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Paraxanthine SCHEMBL25275065 | 0.87 | LMNA (0.58) | ADORA2APDE4APDE4BPDE4CPDE4D | |
| Caffeine SCHEMBL2364081 | 0.86 | ATAD2 (0.74) | ADORA2APDE4APDE4BPDE4CPDE4D |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20130052280-A1 | USE OF THEBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | CONOPCO,INC., D/B/A UNILEVER | 2013-02-28 | — | — | US | disclosed |
| EP-2531195-A1 | USE OF THEOBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | Unilever NV (NL) | 2012-12-12 | — | — | EP | disclosed |
| WO-2011095389-A1 | USE OF THEOBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | UNILEVER NV (NL) | 2011-08-11 | — | — | 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-20130052280-A1 | USE OF THEBROMINE FOR LOWERING CENTRAL BLOOD PRESSURE | APOB, BHMT, HDLBP | ADORA2A 651/4885PDE4A 2352/4885PDE4B 2330/4885 |
“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.