⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20002206 | 0.96 | CYP1A2 (0.32) | — | |
| SCHEMBL20002204 | 0.94 | CYP1A2 (0.35) | — | |
| SCHEMBL20002205 | 0.91 | LIPA (0.32) | — | |
| SCHEMBL16015889 | 0.82 | PDK2 (0.32) | — | |
| SCHEMBL20002818 | 0.82 | LIPA (0.32) | — | |
| SCHEMBL20002224 | 0.82 | RORC (0.34) | — | |
| SCHEMBL20003106 | 0.80 | — | — | |
| SCHEMBL16886231 | 0.79 | — | — | |
| SCHEMBL16015894 | 0.77 | CYP1A2 (0.34) | — | |
| SCHEMBL11930045 | 0.77 | ALDH1A1 (0.46) | — |
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 |
|---|---|---|---|---|---|---|---|
| EP-3092229-B1 | PYRROLIDINYL SULFONE DERIVATIVES AND THEIR USE AS ROR GAMMA MODULATORS | BRISTOL MYERS SQUIBB CO (US) | 2018-03-28 | — | — | EP | disclosed |