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 | |
|---|---|---|---|---|
| Hexane SCHEMBL8605127 | 0.81 | KDM4E (0.36) | — | |
| Hexane SCHEMBL8604595 | 0.80 | CNR1 (0.35) | — | |
| Hexane SCHEMBL8604825 | 0.78 | — | — | |
| Hexane SCHEMBL8630312 | 0.75 | CRHR1 (0.32) | — | |
| Hexane SCHEMBL8632481 | 0.71 | CRHR1 (0.32) | — | |
| Hexane SCHEMBL8606182 | 0.67 | KCNA3 (0.32) | — | |
| Hexane SCHEMBL8604379 | 0.67 | SOAT1 (0.32) | — | |
| Ethane SCHEMBL8630550 | 0.67 | TNF (0.32) | — | |
| Hydrochloric Acid SCHEMBL8628885 | 0.67 | TNF (0.35) | — | |
| Hexane SCHEMBL8604593 | 0.67 | TLR8 (0.35) | — |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-5770752-A | Process for reducing the concentration of by-products in product mixtures | TARGOR GMBH (DE) | 1998-06-23 | — | — | US | disclosed |