Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP1A1 | P04798 | 2/20 | 0.47 |
| ▸ | CYP1B1 | Q16678 | 2/20 | 0.47 |
| ▸ | MLYCD | O95822 | 1/20 | 0.47 |
| ▸ | TSHR | P16473 | 2/20 | 0.44 |
| ▸ | KIF11 | P52732 | 4/20 | 0.43 |
| ▸ | CES2 | O00748 | 1/20 | 0.43 |
| ▸ | CES1 | P23141 | 1/20 | 0.43 |
| ▸ | ORAI1 | Q96D31 | 1/20 | 0.43 |
| ▸ | ORAI2 | Q96SN7 | 1/20 | 0.43 |
| ▸ | ORAI3 | Q9BRQ5 | 1/20 | 0.43 |
| ▸ | TRPV6 | Q9H1D0 | 1/20 | 0.43 |
| ▸ | MGLL | Q99685 | 1/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.42 |
| ▸ | BCHE | P06276 | 1/20 | 0.42 |
| ▸ | ACHE | P22303 | 1/20 | 0.42 |
| ▸ | CA2 | P00918 | 2/20 | 0.42 |
| ▸ | CA1 | P00915 | 1/20 | 0.42 |
| ▸ | CA5A | P35218 | 1/20 | 0.42 |
| ▸ | CA9 | Q16790 | 1/20 | 0.42 |
| ▸ | CYP19A1 | P11511 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL91414 | 0.87 | TSHR (0.55) | CYP1A1CYP1B1MLYCDTSHRKIF11 | |
| SCHEMBL17816159 | 0.87 | TSHR (0.55) | CYP1A1CYP1B1MLYCDTSHRKIF11 | |
| SCHEMBL25489564 | 0.87 | TSHR (0.55) | MLYCDTSHRCES2CES1ORAI1 | |
| Bromide SCHEMBL27849066 | 0.85 | TSHR (0.52) | CYP1A1CYP1B1MLYCDTSHRKIF11 | |
| Ammonia Solution, Strong SCHEMBL28559843 | 0.85 | TSHR (0.52) | CYP1A1CYP1B1MLYCDTSHRKIF11 | |
| SCHEMBL25485518 | 0.84 | MEN1 (0.48) | CYP1A1CYP1B1MLYCDTSHRKIF11 | |
| SCHEMBL17110032 | 0.80 | KIF11 (0.61) | CYP1A1CYP1B1TSHRKIF11ALDH1A1 | |
| SCHEMBL13019482 | 0.80 | KIF11 (0.61) | CYP1A1CYP1B1TSHRKIF11ALDH1A1 | |
| SCHEMBL17943301 | 0.80 | TSHR (0.48) | CYP1A1CYP1B1MLYCDTSHRKIF11 | |
| SCHEMBL1044865 | 0.80 | KIF11 (0.61) | CYP1A1CYP1B1TSHRKIF11ALDH1A1 |
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-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 |