Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SLC6A2 | P23975 | 4/20 | 0.36 |
| ▸ | SLC6A3 | Q01959 | 3/20 | 0.36 |
| ▸ | SLC6A4 | P31645 | 1/20 | 0.36 |
| ▸ | GSTP1 | P09211 | 1/20 | 0.35 |
| ▸ | HDAC4 | P56524 | 1/20 | 0.33 |
| ▸ | HDAC2 | Q92769 | 1/20 | 0.33 |
| ▸ | HDAC8 | Q9BY41 | 1/20 | 0.33 |
| ▸ | MET | P08581 | 1/20 | 0.33 |
| ▸ | ACHE | P22303 | 1/20 | 0.33 |
| ▸ | BACE1 | P56817 | 1/20 | 0.33 |
| ▸ | MAPK10 | P53779 | 1/20 | 0.32 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.32 |
| ▸ | MEN1 | O00255 | 1/20 | 0.32 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.32 |
| ▸ | DRD2 | P14416 | 1/20 | 0.31 |
| ▸ | DRD1 | P21728 | 1/20 | 0.31 |
| ▸ | NQO1 | P15559 | 1/20 | 0.30 |
| ▸ | GPR84 | Q9NQS5 | 1/20 | 0.30 |
| ▸ | ALOX5 | P09917 | 1/20 | 0.30 |
| ▸ | ERN1 | O75460 | 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 | |
|---|---|---|---|---|
| SCHEMBL22229673 | 0.76 | MEN1 (0.49) | SLC6A2SLC6A3SLC6A4GSTP1HDAC4 | |
| SCHEMBL22229733 | 0.75 | CYP11B2 (0.37) | MEN1KMT2ADRD2DRD1ERN1 | |
| SCHEMBL22229732 | 0.73 | MEN1 (0.46) | MEN1KMT2A | |
| SCHEMBL22256340 | 0.71 | MEN1 (0.34) | MEN1KMT2A | |
| SCHEMBL14460657 | 0.71 | DRD2 (0.37) | METMEN1KMT2ADRD2DRD1 | |
| SCHEMBL22229659 | 0.70 | DHFR (0.39) | MEN1KMT2ADRD2DRD1 | |
| SCHEMBL22229672 | 0.69 | GPR84 (0.57) | HDAC4HDAC2HDAC8MEN1KMT2A | |
| SCHEMBL22229675 | 0.69 | ALDH1A1 (0.33) | MEN1KMT2A | |
| SCHEMBL22229810 | 0.66 | SLC5A2 (0.39) | — | |
| SCHEMBL21615685 | 0.66 | PDE4B (0.45) | BACE1MEN1KMT2A |
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 5 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-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-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 |
| 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 |