Known targets — ChEMBL curated mechanism
GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQ
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
⚠ 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 | |
|---|---|---|---|---|
| SCHEMBL5944545 | 0.96 | — | — | |
| Iodide SCHEMBL9372287 | 0.93 | — | — | |
| Fluoride Ion SCHEMBL2455516 | 0.93 | — | — | |
| Bromide SCHEMBL7707915 | 0.93 | — | — | |
| Water SCHEMBL907833 | 0.74 | TSHR (0.35) | — | |
| SCHEMBL18395249 | 0.74 | TSHR (0.35) | — | |
| Water SCHEMBL319031 | 0.73 | — | — | |
| SCHEMBL907613 | 0.69 | TSHR (0.38) | — | |
| SCHEMBL10754735 | 0.69 | — | — | |
| SCHEMBL14999483 | 0.69 | — | — |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-2588502-B1 | POLYMERIZATION PROCESS WITH IN-SITU INITIATOR FORMATION | NOURYON CHEMICALS INT BV (NL) | 2021-03-31 | — | — | EP | disclosed |
| US-8987391-B2 | Polymerization process with in-situ initiator formation | AKZO NOBEL CHEMICALS INTERNATIONAL B.V. (NL) | 2015-03-24 | — | — | US | disclosed |
| US-20130211019-A1 | Polymerization Process with In-Situ Initiator Formation | AKZO NOBEL CHEMICALS INTERNATIONAL B.V. (NL) | 2013-08-15 | — | — | US | disclosed |
| EP-2588502-A1 | POLYMERIZATION PROCESS WITH IN-SITU INITIATOR FORMATION | Akzo Nobel Chemicals International B.V. (NL) | 2013-05-08 | — | — | EP | disclosed |
| WO-2012000916-A1 | POLYMERIZATION PROCESS WITH IN-SITU INITIATOR FORMATION | AKZO NOBEL CHEMICALS INTERNATIONAL B.V. (NL) | 2012-01-05 | — | — | WO | disclosed |
| US-4008175-A | Organic acid anhydride-peroxydicarbonate composition | PPG INDUSTRIES, INC. (US) | 1977-02-15 | — | — | US | disclosed |
| US-3985720-A | Polymerization of ethylenically unsaturated monomer employing a catalyst system comprising dialkylpyrocarbonate, organic acid anhydride, alkaline reagent and H2 O2 | PPG INDUSTRIES, INC. (US) | 1976-10-12 | — | — | US | disclosed |
| US-3984386-A | Polymerization of ethylenically unsaturated monomer with dialkyl pyrocarbonate and hydrogen peroxide | PPG INDUSTRIES, INC. (US) | 1976-10-05 | — | — | US | disclosed |
| US-3978032-A | ALKALINE BUFFER, ANHYDRIDE, PERACID, ALKYL HALOFORMATE | PPG INDUSTRIES, INC. (US) | 1976-08-31 | — | — | US | disclosed |