⚠ 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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL6757539 | 0.78 | — | — | |
| SCHEMBL5083511 | 0.76 | CYP1A2 (0.31) | — | |
| SCHEMBL7581876 | 0.74 | — | — | |
| Hydrochloric Acid SCHEMBL7524396 | 0.74 | — | — | |
| SCHEMBL6656063 | 0.71 | NPC1 (0.30) | — | |
| SCHEMBL8160981 | 0.70 | RXRA (0.31) | — | |
| Hydrochloric Acid SCHEMBL5367425 | 0.67 | NPC1 (0.31) | — | |
| SCHEMBL7184594 | 0.66 | — | — | |
| SCHEMBL6238288 | 0.65 | NPC1 (0.31) | — | |
| SCHEMBL5008827 | 0.65 | ALDH1A1 (0.33) | — |
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 |
|---|---|---|---|---|---|---|---|
| US-20020019504-A1 | Stereospecific; low molecular weight | MITSUI CHEMICALS, INC. (JP) | 2002-02-14 | — | — | US | disclosed |