Known targets — ChEMBL curated mechanism
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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 3/20 | 0.54 |
| ▸ | THRB | P10828 | 1/20 | 0.54 |
| ▸ | DNM1 | Q05193 | 8/20 | 0.47 |
| ▸ | MEN1 | O00255 | 1/20 | 0.47 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.47 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.47 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 1/20 | 0.46 |
| ▸ | FDPS | P14324 | 2/20 | 0.42 |
| ▸ | SLC22A1 | O15245 | 2/20 | 0.41 |
| ▸ | SLC22A2 | O15244 | 1/20 | 0.41 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| Heptane SCHEMBL29184837 | 0.96 | TSHR (0.61) | TSHRTHRBDNM1MEN1KMT2A | |
| Hexane SCHEMBL10873258 | 0.88 | TSHR (0.50) | TSHRTHRBDNM1MEN1KMT2A | |
| Hexane SCHEMBL10976180 | 0.87 | TSHR (0.58) | TSHRTHRBDNM1MEN1KMT2A | |
| Tert-Butylamine SCHEMBL1570191 | 0.87 | DNM1 (0.71) | TSHRTHRBDNM1MEN1KMT2A | |
| Decylamine SCHEMBL28061292 | 0.84 | DNM1 (0.77) | TSHRTHRBDNM1MEN1KMT2A | |
| Tert-Butylamine SCHEMBL5515778 | 0.84 | DNM1 (0.77) | TSHRTHRBDNM1MEN1KMT2A | |
| Tert-Butylamine SCHEMBL29180642 | 0.84 | DNM1 (0.77) | TSHRTHRBDNM1MEN1KMT2A | |
| Tert-Butylamine SCHEMBL3416795 | 0.82 | — | — | |
| Hexane SCHEMBL28709670 | 0.82 | TSHR (0.64) | TSHRTHRBDNM1MEN1KMT2A | |
| Tert-Butylamine SCHEMBL7902820 | 0.82 | DNM1 (0.56) | TSHRDNM1MEN1KMT2AALDH1A1 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6919291-B2 | Fluorinated zwitterionic cocatalyst activators for olefin polymerization | EXXONMOBIL CHEMICAL PATENTS INC. (US) | 2005-07-19 | — | — | US | disclosed |
| US-20040110631-A1 | Fluorinated zwitterionic cocatalyst activators for olefin polymerization | EXXONMOBIL CHEMICAL PATENTS INC. | 2004-06-10 | — | — | US | disclosed |
| EP-1349653-A2 | FLUORINATED ZWITTERIONIC COCATALYST ACTIVATORS FOR OLEFIN POLYMERIZATION | ExxonMobil Chemical Patents Inc. (US) | 2003-10-08 | — | — | EP | disclosed |
| WO-2002036639-A2 | FLUORINATED ZWITTERIONIC COCATALYST ACTIVATORS FOR OLEFIN POLYMERIZATION | EXXONMOBIL CHEMICAL PATENTS INC. (US) | 2002-05-10 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20040110631-A1 | Fluorinated zwitterionic cocatalyst activators for olefin polymerization | FZD7, FOS, COG4 | TSHR 4247/4885THRB 4357/4885DNM1 476/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.