⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL10632267 | 0.90 | FFAR3 (0.35) | — | |
| Itaconate SCHEMBL8441276 | 0.82 | ALOX15 (0.47) | — | |
| Methacrylic Acid SCHEMBL9149254 | 0.81 | FFAR3 (0.34) | — | |
| Acrylonitrile SCHEMBL3176746 | 0.80 | ALDH1A1 (0.31) | — | |
| SCHEMBL158310 | 0.78 | FFAR3 (0.44) | — | |
| SCHEMBL16674848 | 0.74 | TDP1 (0.36) | — | |
| SCHEMBL277490 | 0.73 | PTGS1 (0.40) | — | |
| SCHEMBL21022079 | 0.73 | PTGS1 (0.40) | — | |
| SCHEMBL2308752 | 0.71 | TSHR (0.33) | — | |
| SCHEMBL9189325 | 0.71 | ALDH1A1 (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-6010639-A | ENCAPSULATED CORE CONTAINING CONTROLLED RELEASE ADDITIVE FOR WATER TREATMENT SYSTEMS IN ORDER TO MAINTAIN AN EFFECTIVE LEVEL OF WATER TREATMENT CHEMICALS IN THE WATER TREATMENT SYSTEM; FOR DIESEL ENGINE COOLANT SYSTEMS | BETZDEARBORN INC. (US) | 2000-01-04 | — | — | US | disclosed |
| US-5741433-A | DIESEL ENGINE COOLANT SYSTEM | BETZDEARBORN INC. (US) | 1998-04-21 | — | — | US | disclosed |