⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL14345535 | 0.83 | TSHR (0.33) | — | |
| SCHEMBL13575651 | 0.80 | — | — | |
| SCHEMBL3950949 | 0.80 | — | — | |
| SCHEMBL5988190 | 0.80 | — | — | |
| SCHEMBL20169780 | 0.79 | GNAI3 (0.40) | — | |
| SCHEMBL3465706 | 0.78 | — | — | |
| SCHEMBL3465709 | 0.78 | — | — | |
| SCHEMBL21401135 | 0.77 | ALDH1A1 (0.57) | — | |
| SCHEMBL27101826 | 0.77 | ECE1 (0.41) | — | |
| SCHEMBL20848008 | 0.77 | TSHR (0.35) | — |
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 |
|---|---|---|---|---|---|---|---|
| WO-2012032014-A1 | ETHYNE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS AND USES THEREOF | BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) | 2012-03-15 | — | — | WO | disclosed |