Known targets — ChEMBL curated mechanism
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
The experimentally established mechanism targets of Dioxane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TTR | P02766 | 1/20 | 0.46 |
| ▸ | MMP1 | P03956 | 1/20 | 0.42 |
| ▸ | MMP3 | P08254 | 1/20 | 0.42 |
| ▸ | MMP8 | P22894 | 1/20 | 0.42 |
| ▸ | ANPEP | P15144 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.33 |
| ▸ | MEN1 | O00255 | 1/20 | 0.32 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.32 |
| ▸ | CA2 | P00918 | 1/20 | 0.31 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.31 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.31 |
| ▸ | GAA | P10253 | 1/20 | 0.30 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
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 | |
|---|---|---|---|---|
| Dioxane SCHEMBL7167056 | 0.96 | TTR (0.50) | TTRMMP1MMP3MMP8ANPEP | |
| Dioxane SCHEMBL27281166 | 0.96 | TTR (0.50) | TTRMMP1MMP3MMP8ANPEP | |
| Phosphoric Acid SCHEMBL28501443 | 0.96 | TTR (0.39) | TTRMMP1MMP3MMP8ANPEP | |
| Phosphoric Acid SCHEMBL28833629 | 0.92 | MMP1 (0.36) | TTRMMP1MMP3MMP8ANPEP | |
| Dioxane SCHEMBL9296341 | 0.92 | TTR (0.46) | TTRMMP1MMP3MMP8ANPEP | |
| Phosphoric Acid SCHEMBL15899213 | 0.92 | TTR (0.42) | TTRMMP1MMP3MMP8ANPEP | |
| Phosphoric Acid SCHEMBL28768412 | 0.92 | TTR (0.42) | TTRMMP1MMP3MMP8ANPEP | |
| Phosphoric Acid SCHEMBL5067196 | 0.92 | — | — | |
| Phosphoric Acid SCHEMBL28365245 | 0.88 | — | — | |
| Phosphoric Acid SCHEMBL28119226 | 0.88 | TTR (0.39) | TTRMMP1MMP3MMP8ANPEP |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5750735-A | CHEMICAL INTERMEDIATES FOR ANTIBIOTICS | AMERICAN CYANAMID COMPANY (US) | 1998-05-12 | — | — | US | disclosed |
| US-5744465-A | Method of inhibiting a β-lactamase enzyme by administering novel 2-thiosubstituted carbapenems | AMERICAN CYANAMID COMPANY (US) | 1998-04-28 | — | — | US | disclosed |
| US-5623081-A | USING BENZYLOXYACETALDEHYDE DIMETHYL ETHER, HALOGENATED 1-PHENYLMETHOXY-4-PENTEN-2-OL; CYCLIZATION | LIN YANG-I (US) | 1997-04-22 | — | — | US | disclosed |
| US-5602118-A | A 2-((2-SUBSTITUTED ALKYL)FUR-3-YL)-THIO-),3-CARBOXY-2-CARBOPENEM DERIVATIVES; EFFECTIVE AGAINST BETA-LACTAM ANTIBIOTIC-RESISTANT BACTERIA | AMERICAN CYANAMID COMPANY (US) | 1997-02-11 | — | — | US | disclosed |