Predicted protein targets (top 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CYP2A6 | P11509 | 6/20 | 0.46 |
| ▸ | CA2 | P00918 | 6/20 | 0.42 |
| ▸ | CCR2 | P41597 | 3/20 | 0.41 |
| ▸ | CHRM2 | P08172 | 1/20 | 0.41 |
| ▸ | CHRM4 | P08173 | 1/20 | 0.41 |
| ▸ | CHRM5 | P08912 | 1/20 | 0.41 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.41 |
| ▸ | CHRM3 | P20309 | 1/20 | 0.41 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.33 |
| ▸ | TSHR | P16473 | 1/20 | 0.33 |
| ▸ | PTGES | O14684 | 1/20 | 0.33 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL16985243 | 0.76 | CA2 (0.51) | CA2CCR2CHRM2CHRM4CHRM5 | |
| SCHEMBL3777167 | 0.75 | CYP2A6 (0.52) | CYP2A6CHRM2CHRM4CHRM5CHRM1 | |
| SCHEMBL18224030 | 0.75 | CYP2A6 (0.47) | CYP2A6CA2CHRM2CHRM4CHRM5 | |
| SCHEMBL5144216 | 0.73 | CYP2A6 (0.65) | CYP2A6CHRM2CHRM4CHRM5CHRM1 | |
| SCHEMBL16985241 | 0.73 | CA2 (0.67) | CYP2A6CA2CCR2ALDH1A1AKR1B1 | |
| SCHEMBL3929218 | 0.72 | CYP2A6 (0.52) | CYP2A6CHRM2CHRM4CHRM5CHRM1 | |
| SCHEMBL16985242 | 0.71 | MKNK1 (0.39) | CA2CCR2AKR1B1 | |
| SCHEMBL6273210 | 0.70 | LMNA (0.63) | CYP2A6CHRM2CHRM4CHRM5CHRM1 | |
| SCHEMBL145841 | 0.69 | CYP2A6 (0.45) | CYP2A6CHRM2CHRM4CHRM5CHRM1 | |
| SCHEMBL10506908 | 0.69 | CA2 (0.61) | CA2 |
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-1458393-A1 | SUBSTITUTED DIKETOPIPERAZINES AS OXYTOCIN ANTAGONISTS | GLAXO GROUP LIMITED (GB) | 2004-09-22 | — | — | EP | disclosed |
| WO-2003053443-A1 | SUBSTITUTED DIKETOPIPERAZINES AS OXYTOCIN ANTAGONISTS | GLAXO GROUP LIMITED (GB) | 2003-07-03 | — | — | WO | disclosed |