⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL23740186 | 0.93 | — | — | |
| SCHEMBL854230 | 0.85 | TSHR (0.31) | — | |
| SCHEMBL20987599 | 0.85 | TSHR (0.31) | — | |
| SCHEMBL19256248 | 0.85 | TSHR (0.31) | — | |
| SCHEMBL125515 | 0.85 | — | — | |
| SCHEMBL284568 | 0.85 | TSHR (0.31) | — | |
| Ammonia Solution, Strong SCHEMBL11541532 | 0.83 | — | — | |
| Hydrochloric Acid SCHEMBL4543817 | 0.83 | — | — | |
| Iodide SCHEMBL28156461 | 0.83 | — | — | |
| Bromide SCHEMBL28155620 | 0.83 | — | — |
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 |