Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP1A2 | P05177 | 2/20 | 0.53 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.53 |
| ▸ | NQO1 | P15559 | 1/20 | 0.42 |
| ▸ | GPR84 | Q9NQS5 | 4/20 | 0.41 |
| ▸ | LMNA | P02545 | 1/20 | 0.39 |
| ▸ | HTT | P42858 | 1/20 | 0.39 |
| ▸ | ALOX5 | P09917 | 1/20 | 0.39 |
| ▸ | MEN1 | O00255 | 2/20 | 0.38 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.38 |
| ▸ | MAPT | P10636 | 1/20 | 0.38 |
| ▸ | TRPM4 | Q8TD43 | 1/20 | 0.37 |
| ▸ | PKM | P14618 | 1/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.36 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.36 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.36 |
| ▸ | PTGS2 | P35354 | 1/20 | 0.36 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.36 |
| ▸ | THRB | P10828 | 1/20 | 0.36 |
| ▸ | NQO2 | P16083 | 1/20 | 0.36 |
| ▸ | CRHR1 | P34998 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL31388613 | 1.00 | CYP1A2 (0.53) | CYP1A2CYP2A6NQO1GPR84LMNA | |
| SCHEMBL14327814 | 0.89 | CYP1A2 (0.46) | CYP1A2CYP2A6NQO1GPR84MEN1 | |
| SCHEMBL14327813 | 0.88 | CYP1A2 (0.52) | CYP1A2CYP2A6NQO1GPR84LMNA | |
| SCHEMBL3927495 | 0.88 | CYP1A2 (0.45) | CYP1A2CYP2A6NQO1GPR84LMNA | |
| SCHEMBL19159038 | 0.85 | CYP1A2 (0.42) | CYP1A2CYP2A6NQO1GPR84ALOX5 | |
| SCHEMBL18575590 | 0.83 | GPR84 (0.44) | CYP1A2CYP2A6NQO1GPR84ALOX5 | |
| SCHEMBL7098784 | 0.81 | ALOX5 (0.50) | CYP1A2NQO1GPR84ALOX5MEN1 | |
| SCHEMBL29514619 | 0.81 | ALOX5 (0.50) | CYP1A2NQO1GPR84ALOX5MEN1 | |
| SCHEMBL25485142 | 0.81 | NQO1 (0.44) | CYP1A2CYP2A6NQO1GPR84LMNA | |
| SCHEMBL22229714 | 0.79 | GPR84 (0.58) | CYP1A2CYP2A6NQO1GPR84ALOX5 |
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 |