Known targets — ChEMBL curated mechanism
GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHMGCRMMP1MMP13MMP7MMP8PTGS1PTGS2ileSpolrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 2/20 | 0.93 |
| ▸ | PMP22 | Q01453 | 2/20 | 0.93 |
| ▸ | MAPK1 | P28482 | 2/20 | 0.93 |
| ▸ | ADORA2A | P29274 | 4/20 | 0.60 |
| ▸ | PDE4A | P27815 | 3/20 | 0.60 |
| ▸ | PDE4B | Q07343 | 3/20 | 0.60 |
| ▸ | PDE4C | Q08493 | 3/20 | 0.60 |
| ▸ | PDE4D | Q08499 | 3/20 | 0.60 |
| ▸ | LMNA | P02545 | 2/20 | 0.51 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.51 |
| ▸ | MAPT | P10636 | 1/20 | 0.51 |
| ▸ | TSHR | P16473 | 1/20 | 0.51 |
| ▸ | BLM | P54132 | 1/20 | 0.51 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.51 |
| ▸ | POLB | P06746 | 2/20 | 0.50 |
| ▸ | GDA | Q9Y2T3 | 2/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.50 |
| ▸ | PIK3CD | O00329 | 1/20 | 0.50 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 0.50 |
| ▸ | CNR1 | P21554 | 1/20 | 0.50 |
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 SCHEMBL3184 | 0.96 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL1690622 | 0.96 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL11599459 | 0.96 | CYP3A4 (1.00) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL4021232 | 0.95 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL7926330 | 0.95 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL28252424 | 0.95 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL29658415 | 0.95 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL1291169 | 0.95 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL606388 | 0.95 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2APDE4A | |
| Theobromine SCHEMBL6062232 | 0.95 | CYP3A4 (0.96) | CYP3A4PMP22MAPK1ADORA2APDE4A |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-108928839-A | The method of lithium phosphate production lithium chloride solution | 自贡同发荣实业有限公司 | 2018-12-04 | — | — | CN | disclosed |