⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| SCHEMBL12695097 | 0.97 | CYP2D6 (0.34) | — | |
| SCHEMBL14486633 | 0.97 | CYP2D6 (0.34) | — | |
| SCHEMBL131689 | 0.97 | — | — | |
| SCHEMBL16133775 | 0.89 | CYP19A1 (0.32) | — | |
| SCHEMBL9647512 | 0.89 | CYP1A2 (0.32) | — | |
| SCHEMBL9647523 | 0.89 | CYP1A2 (0.32) | — | |
| SCHEMBL9647517 | 0.89 | CYP1A2 (0.32) | — | |
| SCHEMBL18417196 | 0.89 | CYP2D6 (0.31) | — | |
| SCHEMBL8356671 | 0.87 | CYP2D6 (0.31) | — | |
| SCHEMBL2668559 | 0.87 | CYP2D6 (0.31) | — |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2488511-A1 | PYRAZOLE INHIBITORS OF PHOSPHATIDYLINOSITOL 3-KINASE | Vertex Pharmaceuticals Incorporated (US) | 2012-08-22 | — | — | EP | disclosed |
| WO-2011041634-A1 | PYRAZOLE INHIBITORS OF PHOSPHATIDYLINOSITOL 3-KINASE | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2011-04-07 | — | — | WO | disclosed |
| US-20110081316-A1 | PYRAZOLE INHIBITORS OF PHOSPHATIDYLINOSITOL 3-KINASE | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2011-04-07 | — | — | US | disclosed |