⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL29350459 | 0.78 | TSHR (0.50) | — | |
| SCHEMBL150237 | 0.78 | TSHR (0.50) | — | |
| SCHEMBL8597025 | 0.78 | — | — | |
| SCHEMBL21296567 | 0.77 | HSPA5 (0.46) | — | |
| Ammonia Solution, Strong SCHEMBL29017600 | 0.76 | TSHR (0.48) | — | |
| Ammonia Solution, Strong SCHEMBL30821298 | 0.76 | TSHR (0.48) | — | |
| Hydrochloric Acid SCHEMBL9192215 | 0.76 | TSHR (0.48) | — | |
| SCHEMBL22810499 | 0.74 | — | — | |
| SCHEMBL5598908 | 0.74 | — | — | |
| SCHEMBL7865281 | 0.72 | PNMT (0.56) | — |
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 7 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6084133-A | REACTING A PHOSPHINE HALIDE WITH A METAL, THEN PROTONATION RESULTING DIORGANO-SUBSTITUTED METAL PHOSPHIDE; SIMPLIFICATION, NONTOXIC, EFFICIENCY | KANKYO KAGAKU CENTER CO., LTD. (JP) | 2000-07-04 | — | — | US | disclosed |
| US-6031066-A | POLYMERIZING ALPHA, BETA-UNSATURATED CARBOXYLIC ACID ESTER CONTAINING A TERTIARY AMINO GROUP AS A POLYMERIZABLE MONOMER IN THE PRESENCE OF A PHOSPHORUS COMPOUND | DAINIPPON INK AND CHEMICALS, INC. (JP) | 2000-02-29 | — | — | US | disclosed |
| CN-1023218-C | Process for carbonylation conjugated dienes | SHELL INT RESEARCH (NL) | 1993-12-22 | — | — | CN | disclosed |
| EP-0271145-B1 | PROCESS FOR THE CARBONYLATION OF CONJUGATED DIENES | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1991-08-21 | — | — | EP | disclosed |
| US-4824817-A | Catalyst for the carbonylation of conjugated dienes | SHELL OIL COMPANY (US) | 1989-04-25 | — | — | US | disclosed |
| EP-0271145-A2 | Process for the carbonylation of conjugated dienes | SHELL INTERNATIONALE RESEARCHMAATSCHAPPIJ B.V. (NL) | 1988-06-15 | — | — | EP | disclosed |
| CN-87107284-A | Process for the carbonylation of conjugated dienes | — | 1988-06-15 | — | — | CN | disclosed |