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 6)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PNMT | P11086 | 1/20 | 0.34 |
| ▸ | DRD2 | P14416 | 1/20 | 0.31 |
| ▸ | DRD4 | P21917 | 1/20 | 0.31 |
| ▸ | DRD3 | P35462 | 1/20 | 0.31 |
| ▸ | NPC1 | O15118 | 1/20 | 0.31 |
| ▸ | RAB9A | P51151 | 1/20 | 0.31 |
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 SCHEMBL8631447 | 0.92 | PNMT (0.35) | PNMTDRD2DRD4DRD3NPC1 | |
| Hexane SCHEMBL8633376 | 0.83 | PNMT (0.33) | PNMTNPC1RAB9A | |
| Hexane SCHEMBL8635358 | 0.80 | PNMT (0.31) | PNMT | |
| Hexane SCHEMBL8632172 | 0.80 | PNMT (0.31) | PNMT | |
| Hydrochloric Acid SCHEMBL2804145 | 0.80 | PNMT (0.34) | PNMTDRD2DRD4DRD3NPC1 | |
| Hydrochloric Acid SCHEMBL5079540 | 0.79 | PNMT (0.33) | PNMTDRD2DRD4DRD3NPC1 | |
| Hydrochloric Acid SCHEMBL7185528 | 0.78 | PNMT (0.39) | PNMTDRD2DRD4DRD3NPC1 | |
| Hydrochloric Acid SCHEMBL5079477 | 0.76 | PNMT (0.35) | PNMTDRD2DRD4DRD3NPC1 | |
| Hydrochloric Acid SCHEMBL819706 | 0.76 | PNMT (0.35) | PNMTDRD2DRD4DRD3NPC1 | |
| Hydrochloric Acid SCHEMBL217903 | 0.76 | PNMT (0.37) | PNMTDRD2DRD4DRD3NPC1 |
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 2 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 |