Known targets — ChEMBL curated mechanism
ACHECHKACHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGHRH2OPRM1
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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 6/20 | 0.70 |
| ▸ | THRB | P10828 | 1/20 | 0.70 |
| ▸ | LMNA | P02545 | 3/20 | 0.60 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.53 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.53 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.53 |
| ▸ | TP53 | P04637 | 1/20 | 0.53 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.53 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.53 |
| ▸ | ALOX12 | P18054 | 1/20 | 0.53 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.53 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.50 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.50 |
| ▸ | DNM1 | Q05193 | 6/20 | 0.47 |
| ▸ | MEN1 | O00255 | 1/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.47 |
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 | |
|---|---|---|---|---|
| Hexane SCHEMBL9449321 | 0.89 | TSHR (0.70) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 | |
| Hexane SCHEMBL28099489 | 0.89 | TSHR (0.70) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 | |
| Hexane SCHEMBL466691 | 0.89 | — | — | |
| Hexane SCHEMBL9859565 | 0.88 | TSHR (0.88) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 | |
| Hexane SCHEMBL357364 | 0.88 | TSHR (0.88) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 | |
| Hexane SCHEMBL9557662 | 0.88 | TSHR (0.88) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 | |
| Hexane SCHEMBL5017645 | 0.88 | TSHR (0.88) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 | |
| Hexane SCHEMBL399 | 0.88 | — | — | |
| Hexane SCHEMBL11650566 | 0.88 | TSHR (0.88) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 | |
| Hexane SCHEMBL8705498 | 0.88 | TSHR (0.88) | TSHRTHRBLMNAALDH1A1SMN1; SMN2 |
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-4621147-A | Novel trivalent organometallic compounds and methods of preparing same | STATE UNIVERSITY OF NEW YORK (US) | 1986-11-04 | — | — | US | disclosed |