Predicted protein targets (top 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ME2 | P23368 | 1/20 | 0.36 |
| ▸ | ME1 | P48163 | 1/20 | 0.36 |
| ▸ | ME3 | Q16798 | 1/20 | 0.36 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.33 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.33 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.33 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.33 |
| ▸ | CASP1 | P29466 | 1/20 | 0.33 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.33 |
| ▸ | CASP7 | P55210 | 1/20 | 0.33 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.33 |
| ▸ | HTR1A | P08908 | 1/20 | 0.32 |
| ▸ | HTR7 | P34969 | 1/20 | 0.32 |
| ▸ | POLB | P06746 | 1/20 | 0.31 |
| ▸ | GPR35 | Q9HC97 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| SCHEMBL22256336 | 0.78 | POLQ (0.31) | — | |
| SCHEMBL22229791 | 0.74 | ME2 (0.52) | ME2ME1ME3CYP1A2CYP3A4 | |
| SCHEMBL25405578 | 0.60 | HSPA5 (0.56) | ME2ME1ME3CYP1A2CYP3A4 | |
| SCHEMBL16983223 | 0.60 | GPR84 (0.49) | ME2ME1ME3CYP1A2CYP2C19 | |
| SCHEMBL8777328 | 0.59 | ALOX5 (0.44) | ME2ME1ME3HIF1APOLB | |
| SCHEMBL27809393 | 0.59 | GPR84 (0.42) | CYP1A2CASP1HIF1A | |
| SCHEMBL23527427 | 0.58 | HTR2A (0.65) | CYP1A2CYP3A4CYP2D6CYP2C9CASP1 | |
| SCHEMBL22229719 | 0.58 | ALDH1A1 (0.48) | ME2ME1ME3CYP1A2CYP3A4 | |
| SCHEMBL38661842 | 0.58 | GPR84 (0.44) | — | |
| SCHEMBL3998068 | 0.57 | CYP1A2 (0.46) | ME2ME1ME3CYP1A2CYP3A4 |
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 |
|---|---|---|---|---|---|---|---|
| US-11664093-B2 | Extrapolative prediction of enantioselectivity enabled by computer-driven workflow, new molecular representations and machine learning | THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) | 2023-05-30 | — | — | US | disclosed |
| 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 |