Known targets — ChEMBL curated mechanism
ACHEBDKRB2CHRM1CHRM2CHRM3CHRNA1CHRNB1CHRNDCHRNECHRNGGUCY1A1GUCY1A2GUCY1B1GUCY1B2NAMPTPTAFRSLC10A2SLC6A2SLC6A3TACR1dacAdacBdacCftsImrcAmrcBmrdA
The experimentally established mechanism targets of Hexane. 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 | |
|---|---|---|---|---|
| Ethane SCHEMBL8635771 | 0.95 | GABRA1 (0.30) | — | |
| Hexane SCHEMBL8605096 | 0.91 | — | — | |
| Propane SCHEMBL8628910 | 0.85 | — | — | |
| Hexane SCHEMBL8630580 | 0.84 | SOAT1 (0.33) | — | |
| Ethane SCHEMBL8629729 | 0.82 | GABRA1 (0.30) | — | |
| Hexane SCHEMBL8631676 | 0.79 | — | — | |
| Ethane SCHEMBL8634266 | 0.79 | — | — | |
| Hexane SCHEMBL8631774 | 0.77 | — | — | |
| Hexane SCHEMBL8632519 | 0.77 | SOAT1 (0.33) | — | |
| Hexane SCHEMBL8630303 | 0.76 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| US-5776851-A | COORDINATION POLYMERIZATION CATALYST | TARGOR GMBH (DE) | 1998-07-07 | — | — | US | claimed |
| US-5776851-A | COORDINATION POLYMERIZATION CATALYST | TARGOR GMBH (DE) | 1998-07-07 | — | — | US | disclosed |
| US-5693730-A | METALLOCENES HAVING MORE THAN ONE CENTRAL ATOM AND A SPECIAL BRIDGE STRUCTURE FOR PREPARING ISOTACTIC, HIGH-MOLECULAR-WEIGHT POLYMERS HAVING GOOD GRAIN MORPHOLOGY; PROPYLENE HOMO- AND COPOLYMERS | HOECHST AKTIENGESELLSCHAFT (DE) | 1997-12-02 | — | — | US | disclosed |