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 | 9/20 | 0.55 |
| ▸ | PDE4A known ✓ | P27815 | 9/20 | 0.55 |
| ▸ | PDE4B known ✓ | Q07343 | 9/20 | 0.55 |
| ▸ | PDE4C known ✓ | Q08493 | 9/20 | 0.55 |
| ▸ | PDE4D known ✓ | Q08499 | 9/20 | 0.55 |
| ▸ | ADORA2B known ✓ | P29275 | 6/20 | 0.55 |
| ▸ | ADORA1 known ✓ | P30542 | 3/20 | 0.55 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.55 |
| ▸ | PDE3B known ✓ | Q13370 | 1/20 | 0.43 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.43 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.67 |
| ▸ | LMNA | P02545 | 1/20 | 0.67 |
| ▸ | MAPT | P10636 | 1/20 | 0.67 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.59 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.59 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.59 |
| ▸ | ATAD2 | Q6PL18 | 1/20 | 0.56 |
| ▸ | CHIT1 | Q13231 | 1/20 | 0.56 |
| ▸ | CHIA | Q9BZP6 | 1/20 | 0.56 |
| ▸ | PIK3CD | O00329 | 2/20 | 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 | |
|---|---|---|---|---|
| Theophylline Anhydrous SCHEMBL17748265 | 0.99 | CYP1A2 (0.66) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Theophylline Anhydrous SCHEMBL1655326 | 0.94 | MAPK1 (0.66) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Theophylline Anhydrous SCHEMBL2328875 | 0.93 | ADORA2A (0.64) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Paraxanthine SCHEMBL25275065 | 0.93 | LMNA (0.58) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Theophylline Anhydrous SCHEMBL17748262 | 0.92 | CYP3A4 (0.63) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Caffeine SCHEMBL27666855 | 0.92 | CYP3A4 (0.63) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Caffeine SCHEMBL6396621 | 0.91 | ADORA2A (0.61) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Caffeine SCHEMBL465972 | 0.89 | CYP1A2 (0.78) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Caffeine SCHEMBL17748263 | 0.85 | ADORA2A (0.61) | CYP1A2LMNAMAPTCYP3A4MAPK1 | |
| Theobromine SCHEMBL4024314 | 0.84 | MAPK1 (0.75) | CYP1A2LMNAMAPTCYP3A4MAPK1 |
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 |
|---|---|---|---|---|---|---|---|
| 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 |
| WO-2011069197-A1 | INHALABLE FORMULATIONS | THE UNIVERSITY OF SYDNEY (AU) | 2011-06-16 | — | — | WO | disclosed |