Known targets — ChEMBL curated mechanism
MMP1MMP13MMP7MMP8polrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.41 |
| ▸ | LMNA | P02545 | 4/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.39 |
| ▸ | TSHR | P16473 | 2/20 | 0.39 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.39 |
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | SPHK1 | Q9NYA1 | 2/20 | 0.38 |
| ▸ | TP53 | P04637 | 2/20 | 0.37 |
| ▸ | CYP2D6 | P10635 | 2/20 | 0.35 |
| ▸ | GMNN | O75496 | 1/20 | 0.35 |
| ▸ | POLB | P06746 | 1/20 | 0.35 |
| ▸ | THPO | P40225 | 1/20 | 0.35 |
| ▸ | MTOR | P42345 | 1/20 | 0.35 |
| ▸ | BLM | P54132 | 1/20 | 0.35 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.35 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.35 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.35 |
| ▸ | MAPT | P10636 | 1/20 | 0.35 |
| ▸ | CETP | P11597 | 1/20 | 0.35 |
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 SCHEMBL28248500 | 0.92 | TSHR (0.41) | LMNATSHRMEN1KMT2ASPHK1 | |
| Alcohol SCHEMBL28322766 | 0.89 | TSHR (0.40) | ALDH1A1TSHRMEN1KMT2A | |
| Butyl Alcohol SCHEMBL28332628 | 0.87 | ALDH1A1 (0.55) | SMN1; SMN2LMNAALDH1A1TSHRHSD17B10 | |
| Alcohol SCHEMBL5066648 | 0.86 | TSHR (0.38) | ALDH1A1TSHRMEN1KMT2A | |
| Alcohol SCHEMBL3604677 | 0.80 | TSHR (0.39) | ALDH1A1TSHR | |
| Methyl Alcohol SCHEMBL2652388 | 0.80 | MEN1 (0.38) | TSHRMEN1KMT2A | |
| SCHEMBL7097725 | 0.80 | — | — | |
| SCHEMBL5544690 | 0.80 | MEN1 (0.42) | MEN1KMT2A | |
| SCHEMBL1746 | 0.80 | — | — | |
| SCHEMBL10925928 | 0.78 | DNM1 (0.42) | TSHRSPHK1THRBTHRA |
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 |
|---|---|---|---|---|---|---|---|
| CN-1191232-C | Aminomethylcarboxylic acid derivs | AKZO NOBEL NV (NL) | 2005-03-02 | — | — | CN | disclosed |
| EP-1100769-B1 | AMINOMETHYLCARBOXYLIC ACID DERIVATIVES | AKZO NOBEL NV (NL) | 2002-12-04 | — | — | EP | disclosed |
| US-6410592-B1 | THERAPY FOR CENTRAL NERVOUS SYSTEM DISORDERS, PSYCHOLOGICAL DISORDERS | AKZO NOBEL N.V. (NL) | 2002-06-25 | — | — | US | disclosed |
| CN-1309631-A | Aminomethylcarboxylic acid derivs | AKZO NOBEL NV (NL) | 2001-08-22 | — | — | CN | disclosed |