⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL20499799 | 0.78 | F13A1 (0.39) | — | |
| SCHEMBL20527880 | 0.74 | APP (0.39) | — | |
| SCHEMBL20527868 | 0.73 | ALDH1A1 (0.33) | — | |
| Bromide SCHEMBL20499802 | 0.71 | F13A1 (0.33) | — | |
| SCHEMBL17634991 | 0.68 | ALDH1A1 (0.39) | — | |
| SCHEMBL6735028 | 0.68 | APP (0.40) | — | |
| SCHEMBL20506766 | 0.68 | MEN1 (0.42) | — | |
| SCHEMBL2990966 | 0.68 | APP (0.45) | — | |
| SCHEMBL20807091 | 0.66 | MAPT (0.34) | — | |
| SCHEMBL3472776 | 0.65 | ESR2 (0.46) | — |
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-10113108-B1 | Formation of photochromic polyhexahydrotriazines (PHTS) | INTERNATIONAL BUSINESS MACHINES CORPORATION (US) | 2018-10-30 | — | — | US | disclosed |
| US-20180291262-A1 | FORMATION OF PHOTOCHROMIC POLYHEXAHYDROTRIAZINES (PHTS) | INTERNATIONAL BUSINESS MACHINES CORPORATION | 2018-10-11 | — | — | US | disclosed |