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.
Predicted protein targets (top 3)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PNMT | P11086 | 1/20 | 0.33 |
| ▸ | NPC1 | O15118 | 1/20 | 0.30 |
| ▸ | RAB9A | P51151 | 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 | |
|---|---|---|---|---|
| Ethane SCHEMBL8629497 | 0.92 | PNMT (0.34) | PNMTNPC1RAB9A | |
| Hexane SCHEMBL8632172 | 0.88 | PNMT (0.31) | PNMT | |
| Hexane SCHEMBL8635358 | 0.88 | PNMT (0.31) | PNMT | |
| Hexane SCHEMBL8634933 | 0.83 | PNMT (0.34) | PNMTNPC1RAB9A | |
| Ethane SCHEMBL8633032 | 0.79 | PNMT (0.32) | PNMTNPC1RAB9A | |
| Ethane SCHEMBL8633233 | 0.79 | PNMT (0.32) | PNMTNPC1RAB9A | |
| Ethane SCHEMBL8631447 | 0.75 | PNMT (0.35) | PNMTNPC1RAB9A | |
| Hydrochloric Acid SCHEMBL3388376 | 0.75 | PNMT (0.35) | PNMTNPC1RAB9A | |
| Hydrochloric Acid SCHEMBL1235499 | 0.75 | NPC1 (0.39) | PNMTNPC1RAB9A | |
| Hydrochloric Acid SCHEMBL1235559 | 0.72 | NPC1 (0.34) | PNMTNPC1RAB9A |
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 |