Known targets — ChEMBL curated mechanism
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
The experimentally established mechanism targets of Octane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | EPHX1 | P07099 | 8/20 | 0.75 |
| ▸ | CA1 | P00915 | 2/20 | 0.54 |
| ▸ | CA2 | P00918 | 2/20 | 0.54 |
| ▸ | PPARA | Q07869 | 2/20 | 0.52 |
| ▸ | S1PR2 | O95136 | 5/20 | 0.52 |
| ▸ | S1PR4 | O95977 | 5/20 | 0.52 |
| ▸ | S1PR1 | P21453 | 5/20 | 0.52 |
| ▸ | S1PR3 | Q99500 | 5/20 | 0.52 |
| ▸ | S1PR5 | Q9H228 | 1/20 | 0.52 |
| ▸ | LPAR3 | Q9UBY5 | 3/20 | 0.46 |
| ▸ | LPAR2 | Q9HBW0 | 1/20 | 0.46 |
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 | |
|---|---|---|---|---|
| Sulfuric Acid SCHEMBL20515715 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL28116168 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL29101730 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL28090628 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL28761650 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL28518590 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL21047520 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL21047518 | 1.00 | EPHX1 (0.75) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL31147697 | 0.97 | EPHX1 (0.70) | EPHX1CA1CA2PPARAS1PR2 | |
| Sulfuric Acid SCHEMBL29166794 | 0.97 | EPHX1 (0.70) | EPHX1CA1CA2PPARAS1PR2 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0548560-B1 | Process for the manufacturing of halomaleic and halofumaric esters | AMERICAN CYANAMID CO (US) | 1996-01-10 | — | — | EP | disclosed |
| EP-0548560-A2 | Process for the manufacturing of halomaleic and halofumaric esters | AMERICAN CYANAMID COMPANY (US) | 1993-06-30 | — | — | EP | disclosed |
| US-5214198-A | Dehydrohalogenation, phase tranfer catalyst | AMERICAN CYANAMID COMPANY (US) | 1993-05-25 | — | — | US | disclosed |