Predicted protein targets (top 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP3A4 | P08684 | 2/20 | 0.33 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.33 |
| ▸ | APP | P05067 | 1/20 | 0.32 |
| ▸ | DHODH | Q02127 | 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 | |
|---|---|---|---|---|
| SCHEMBL25486525 | 0.83 | — | — | |
| SCHEMBL22229749 | 0.81 | CYP3A4 (0.40) | CYP3A4CYP2C9APP | |
| SCHEMBL22256499 | 0.81 | MEN1 (0.35) | — | |
| SCHEMBL22256339 | 0.80 | BRD4 (0.32) | — | |
| SCHEMBL22256420 | 0.80 | BRD4 (0.32) | — | |
| SCHEMBL22256288 | 0.78 | — | — | |
| SCHEMBL22256347 | 0.75 | CYP3A4 (0.32) | CYP3A4CYP2C9APP | |
| SCHEMBL22256321 | 0.70 | — | — | |
| SCHEMBL25485219 | 0.69 | — | — | |
| SCHEMBL13868304 | 0.68 | GPR84 (0.54) | — |
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 |