Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Isobutylmethylxanthine. 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 | |
|---|---|---|---|---|
| ▸ | ADORA1 known ✓ | P30542 | 3/20 | 0.68 |
| ▸ | ADORA2A known ✓ | P29274 | 9/20 | 0.55 |
| ▸ | ADORA2B known ✓ | P29275 | 6/20 | 0.55 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.51 |
| ▸ | PDE4A | P27815 | 7/20 | 0.68 |
| ▸ | PDE4B | Q07343 | 7/20 | 0.68 |
| ▸ | PDE4C | Q08493 | 7/20 | 0.68 |
| ▸ | PDE4D | Q08499 | 7/20 | 0.68 |
| ▸ | CYP1A2 | P05177 | 2/20 | 0.68 |
| ▸ | CFTR | P13569 | 2/20 | 0.68 |
| ▸ | PDE2A | O00408 | 2/20 | 0.68 |
| ▸ | PDE1A | P54750 | 2/20 | 0.68 |
| ▸ | PDE1B | Q01064 | 2/20 | 0.68 |
| ▸ | PDE1C | Q14123 | 2/20 | 0.68 |
| ▸ | PDE5A | O76074 | 1/20 | 0.68 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.68 |
| ▸ | TSHR | P16473 | 1/20 | 0.68 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.68 |
| ▸ | SCN1A | P35498 | 1/20 | 0.68 |
| ▸ | PDE6C | P51160 | 1/20 | 0.68 |
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 | |
|---|---|---|---|---|
| Isobutylmethylxanthine SCHEMBL15168096 | 0.95 | PDE4A (0.76) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Isobutylmethylxanthine SCHEMBL3185038 | 0.91 | PDE4A (0.83) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Caffeine SCHEMBL465972 | 0.89 | CYP1A2 (0.78) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Isobutylmethylxanthine SCHEMBL4262798 | 0.86 | PDE4A (0.92) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Caffeine SCHEMBL2364081 | 0.84 | ATAD2 (0.74) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Isobutylmethylxanthine SCHEMBL7637581 | 0.82 | PDE4A (0.94) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Isobutylmethylxanthine SCHEMBL50315 | 0.82 | PDE4A (1.00) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Isobutylmethylxanthine SCHEMBL28814716 | 0.82 | PDE4A (1.00) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| Theophylline Anhydrous SCHEMBL1963405 | 0.79 | CYP1A2 (0.67) | PDE4APDE4BPDE4CPDE4DADORA1 | |
| SCHEMBL1200300 | 0.79 | ADORA2A (0.68) | PDE4APDE4BPDE4CPDE4DADORA1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0618796-A1 | ALLEVIATING OR PREVENTION OF MIGRAINE HEADACHE ONSET WITH MAST CELL DEGRANULATION BLOCKING AGENTS | KOS PHARMACEUTICALS, INC. (US) | 1994-10-12 | — | — | EP | disclosed |
| WO-1993012773-A1 | ALLEVIATING OR PREVENTION OF MIGRAINE HEADACHE ONSET WITH MAST CELL DEGRANULATION BLOCKING AGENTS | KOS PHARMACEUTICALS, INC. (US) | 1993-07-08 | — | — | WO | disclosed |