Predicted protein targets (top 6)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 2/20 | 0.32 |
| ▸ | APP | P05067 | 1/20 | 0.32 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.30 |
| ▸ | S1PR1 | P21453 | 2/20 | 0.30 |
| ▸ | S1PR5 | Q9H228 | 1/20 | 0.30 |
| ▸ | GPR84 | Q9NQS5 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| SCHEMBL22229749 | 0.84 | CYP3A4 (0.40) | CYP3A4APPCYP2C9S1PR1S1PR5 | |
| SCHEMBL22256311 | 0.80 | MEN1 (0.35) | GPR84 | |
| SCHEMBL22256458 | 0.78 | GPR84 (0.41) | GPR84 | |
| SCHEMBL22256294 | 0.76 | MEN1 (0.38) | CYP3A4APPCYP2C9 | |
| SCHEMBL22256393 | 0.75 | CYP3A4 (0.33) | CYP3A4APPCYP2C9 | |
| SCHEMBL22256350 | 0.72 | — | — | |
| SCHEMBL25485219 | 0.70 | — | — | |
| SCHEMBL22256314 | 0.69 | — | — | |
| SCHEMBL13868304 | 0.69 | GPR84 (0.54) | GPR84 | |
| SCHEMBL25195073 | 0.68 | KMT2A (0.54) | CYP3A4APPCYP2C9S1PR1S1PR5 |
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 |
|---|---|---|---|---|---|---|---|
| US-20200234798-A1 | EXTRAPOLATIVE PREDICTION OF ENANTIOSELECTIVITY ENABLED BY COMPUTER-DRIVEN WORKFLOW, NEW MOLECULAR REPRESENTATIONS AND MACHINE LEARNING | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS | 2020-07-23 | — | — | US | disclosed |