⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20104772 | 0.78 | GSR (0.44) | — | |
| SCHEMBL20104789 | 0.76 | OTC (0.40) | — | |
| SCHEMBL20104770 | 0.74 | CYP1A2 (0.41) | — | |
| SCHEMBL20104827 | 0.72 | BLM (0.42) | — | |
| SCHEMBL20104750 | 0.71 | TSHR (0.35) | — | |
| SCHEMBL20104759 | 0.70 | MME (0.39) | — | |
| SCHEMBL17274213 | 0.69 | GSR (0.54) | — | |
| SCHEMBL13337953 | 0.69 | GSR (0.54) | — | |
| SCHEMBL20104799 | 0.68 | USP2 (0.33) | — | |
| SCHEMBL20104758 | 0.67 | SLC7A5 (0.41) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-11195597-B2 | Method and device for calculating acid dissociation constant, and program | FUJITSU LIMITED (JP) | 2021-12-07 | — | — | US | disclosed |
| US-20180121632-A1 | METHOD AND DEVICE FOR CALCULATING ACID DISSOCIATION CONSTANT, AND PROGRAM | FUJITSU LIMITED (JP) | 2018-05-03 | — | — | US | disclosed |