Predicted protein targets (top 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2D6 | P10635 | 3/20 | 0.75 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.75 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.75 |
| ▸ | KCNA5 | P22460 | 3/20 | 0.48 |
| ▸ | NPSR1 | Q6W5P4 | 2/20 | 0.44 |
| ▸ | RAB9A | P51151 | 1/20 | 0.44 |
| ▸ | KCNA3 | P22001 | 6/20 | 0.43 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.43 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.43 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.43 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.40 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.40 |
| ▸ | HTT | P42858 | 1/20 | 0.40 |
| ▸ | MEN1 | O00255 | 2/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.40 |
| ▸ | DRD2 | P14416 | 1/20 | 0.40 |
| ▸ | DRD4 | P21917 | 1/20 | 0.40 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.40 |
| ▸ | DRD3 | P35462 | 1/20 | 0.40 |
| ▸ | CCR3 | P51677 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL10838731 | 0.73 | CYP3A4 (0.59) | CYP2D6CYP3A4CYP2C19NPSR1RAB9A | |
| Hydrochloric Acid SCHEMBL5390963 | 0.72 | RAB9A (0.42) | CYP2D6CYP3A4CYP2C19KCNA5NPSR1 | |
| Phenadoxone SCHEMBL25165 | 0.72 | OPRM1 (0.63) | CYP2D6CYP3A4CYP2C19KCNA5SMN1; SMN2 | |
| Hydrochloric Acid SCHEMBL11114957 | 0.72 | CYP3A4 (0.58) | CYP2D6CYP3A4CYP2C19NPSR1RAB9A | |
| Phenadoxone SCHEMBL2032631 | 0.71 | OPRM1 (0.62) | CYP3A4CYP2C19KCNA5SMN1; SMN2MEN1 | |
| SCHEMBL28302049 | 0.71 | CYP2D6 (0.56) | CYP2D6CYP3A4CYP2C19NPSR1RAB9A | |
| SCHEMBL11728209 | 0.71 | CYP2D6 (0.56) | CYP2D6CYP3A4CYP2C19NPSR1RAB9A | |
| SCHEMBL11203944 | 0.70 | ALDH1A1 (0.42) | CYP2D6CYP3A4CYP2C19KCNA5CHRM2 | |
| Dextromoramide SCHEMBL29395675 | 0.70 | SMN1; SMN2 (0.51) | CYP2D6CYP3A4CYP2C19KCNA5CHRM3 | |
| Phenadoxone SCHEMBL9858401 | 0.69 | OPRM1 (0.59) | CYP3A4CYP2C19KCNA5SMN1; SMN2MEN1 |
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-7006921-B1 | Method for accurately estimating pKa of molecules using atom type definitions and partial least squares | TRIPOS, L.P. | 2006-02-28 | — | — | US | disclosed |