⚠ 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 | |
|---|---|---|---|---|
| 2,5-Thiophenenedicarboxaldehyde SCHEMBL178830 | 0.80 | — | — | |
| SCHEMBL13892831 | 0.77 | — | — | |
| SCHEMBL16533088 | 0.72 | ALDH1A1 (0.43) | — | |
| 2,5-Thiophenenedicarboxaldehyde SCHEMBL17477277 | 0.71 | ALDH1A1 (0.53) | — | |
| SCHEMBL21654055 | 0.70 | ALDH1A1 (0.42) | — | |
| SCHEMBL28445298 | 0.69 | — | — | |
| SCHEMBL40949 | 0.69 | — | — | |
| SCHEMBL7045405 | 0.69 | — | — | |
| SCHEMBL278904 | 0.67 | DPP4 (0.65) | — | |
| SCHEMBL20176223 | 0.67 | DPP4 (0.49) | — |
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-2078015-B1 | MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1 AND/OR NF-KAPPAB ACTIVITY AND USE THEREOF | BRISTOL MYERS SQUIBB CO (US) | 2012-03-21 | — | — | EP | disclosed |