Known targets — ChEMBL curated mechanism
ACVR1ADORA1ADORA2AADORA2BADORA3ESR1ESR2FLT3GRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BGSC1HRH1HTR7IDH1IDH2IRAK1JAK1JAK2JAK3MEN1OPRM1P2RX3PDE5ASCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASIGMAR1SLC6A2SYKTACR1TOP2ATYK2
The experimentally established mechanism targets of Theobromine. 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 | 3/20 | 0.49 |
| ▸ | ADORA2B known ✓ | P29275 | 4/20 | 0.44 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 1/20 | 0.38 |
| ▸ | ADORA1 known ✓ | P30542 | 1/20 | 0.38 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.66 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.66 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.66 |
| ▸ | PDE4A | P27815 | 2/20 | 0.49 |
| ▸ | PDE4B | Q07343 | 2/20 | 0.49 |
| ▸ | PDE4C | Q08493 | 2/20 | 0.49 |
| ▸ | PDE4D | Q08499 | 2/20 | 0.49 |
| ▸ | LMNA | P02545 | 2/20 | 0.45 |
| ▸ | POLB | P06746 | 2/20 | 0.45 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.45 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | MAPT | P10636 | 1/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.39 |
| ▸ | BLM | P54132 | 1/20 | 0.39 |
| ▸ | GDA | Q9Y2T3 | 2/20 | 0.38 |
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 SCHEMBL27865447 | 0.87 | MAPK1 (0.57) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Theobromine SCHEMBL5456493 | 0.84 | MAPK1 (0.57) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Theobromine SCHEMBL17912317 | 0.83 | MAPK1 (0.75) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Theobromine SCHEMBL27933569 | 0.83 | PMP22 (0.84) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Theobromine SCHEMBL1764611 | 0.83 | PMP22 (0.84) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Theobromine SCHEMBL11599459 | 0.81 | CYP3A4 (1.00) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Theobromine SCHEMBL3184 | 0.81 | CYP3A4 (1.00) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Theobromine SCHEMBL27865449 | 0.81 | PMP22 (0.63) | MAPK1CYP3A4PMP22ADORA2APDE4A | |
| Caffeine SCHEMBL452067 | 0.80 | ADORA2B (0.64) | PMP22ADORA2APDE4APDE4BPDE4C | |
| Theobromine SCHEMBL4021232 | 0.80 | CYP3A4 (0.96) | MAPK1CYP3A4PMP22ADORA2APDE4A |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-103070471-B | A kind of edible cigarette and preparation method thereof | FANG LI (CN) | 2015-08-05 | — | — | CN | disclosed |
| CN-103082398-B | Carrier for edible tobacco | FANG LI | 2015-02-25 | — | — | CN | disclosed |
| CN-103082399-B | Snuff and preparation method thereof | FANG LI | 2015-02-04 | — | — | CN | disclosed |
| CN-103082398-A | Carrier for edible tobacco | FANG LI | 2013-05-08 | — | — | CN | disclosed |
| CN-103082399-A | Snuff and preparation method thereof | FANG LI | 2013-05-08 | — | — | CN | disclosed |
| CN-103070471-A | Edible cigarette and preparation method thereof | FANG LI | 2013-05-01 | — | — | CN | disclosed |