Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2A6 | P11509 | 5/20 | 0.50 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.48 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.48 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.48 |
| ▸ | NPY5R | Q15761 | 2/20 | 0.48 |
| ▸ | PDK2 | Q15119 | 2/20 | 0.47 |
| ▸ | NUDT1 | P36639 | 1/20 | 0.45 |
| ▸ | DHODH | Q02127 | 1/20 | 0.44 |
| ▸ | PTGS2 | P35354 | 3/20 | 0.44 |
| ▸ | NPC1 | O15118 | 1/20 | 0.43 |
| ▸ | HTT | P42858 | 2/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.42 |
| ▸ | LMNA | P02545 | 1/20 | 0.42 |
| ▸ | TP53 | P04637 | 1/20 | 0.42 |
| ▸ | MAPT | P10636 | 1/20 | 0.42 |
| ▸ | HPGD | P15428 | 1/20 | 0.42 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.42 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.42 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.42 |
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 | |
|---|---|---|---|---|
| SCHEMBL30338495 | 1.00 | CYP2A6 (0.50) | CYP2A6ALDH1A1CYP3A4CYP1A2NPY5R | |
| SCHEMBL26951544 | 0.86 | CYP2A6 (0.42) | CYP2A6ALDH1A1CYP3A4CYP1A2NPY5R | |
| SCHEMBL28146276 | 0.83 | DHODH (0.53) | ALDH1A1NPY5RPDK2DHODHPTGS2 | |
| SCHEMBL31356506 | 0.83 | CYP1A2 (0.49) | CYP2A6ALDH1A1CYP3A4CYP1A2NPY5R | |
| SCHEMBL22601568 | 0.82 | KIF11 (0.51) | CYP2A6ALDH1A1CYP3A4CYP1A2NPY5R | |
| SCHEMBL30761122 | 0.81 | DHODH (0.46) | CYP3A4CYP1A2PDK2DHODHLMNA | |
| SCHEMBL3135649 | 0.79 | DHODH (0.45) | PDK2DHODHHTTLMNAHSD17B10 | |
| SCHEMBL31273414 | 0.79 | DHODH (0.51) | ALDH1A1PDK2DHODHHTTKDM4E | |
| SCHEMBL3135642 | 0.78 | CYP11B1 (0.46) | CYP2A6ALDH1A1CYP3A4CYP1A2PDK2 | |
| SCHEMBL26951230 | 0.77 | DHODH (0.40) | PDK2DHODHPTGS2HTTSMN1; SMN2 |
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 |
|---|---|---|---|---|---|---|---|
| EP-2205083-A1 | SUBSTITUTED ARYL SULFONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS | Merck Sharp & Dohme Corp. (US) | 2010-07-14 | — | — | EP | disclosed |
| WO-2009045382-A1 | SUBSTITUTED ARYL SULFONE DERIVATIVES AS CALCIUM CHANNEL BLOCKERS | MERCK & CO., INC. (US) | 2009-04-09 | — | — | WO | disclosed |