Known targets — ChEMBL curated mechanism
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
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 | |
|---|---|---|---|---|
| ▸ | TP53 | P04637 | 1/20 | 0.54 |
| ▸ | SPHK1 | Q9NYA1 | 3/20 | 0.50 |
| ▸ | SPHK2 | Q9NRA0 | 1/20 | 0.50 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.48 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.48 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.48 |
| ▸ | BLM | P54132 | 1/20 | 0.48 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.48 |
| ▸ | NOS3 | P29474 | 1/20 | 0.42 |
| ▸ | NOS1 | P29475 | 1/20 | 0.42 |
| ▸ | NOS2 | P35228 | 1/20 | 0.42 |
| ▸ | CA2 | P00918 | 12/20 | 0.41 |
| ▸ | CA1 | P00915 | 11/20 | 0.41 |
| ▸ | CA9 | Q16790 | 8/20 | 0.41 |
| ▸ | CA12 | O43570 | 3/20 | 0.39 |
| ▸ | CA7 | P43166 | 3/20 | 0.39 |
| ▸ | CA14 | Q9ULX7 | 3/20 | 0.39 |
| ▸ | CA3 | P07451 | 2/20 | 0.39 |
| ▸ | CA4 | P22748 | 2/20 | 0.39 |
| ▸ | CA6 | P23280 | 2/20 | 0.39 |
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 | |
|---|---|---|---|---|
| Butylamine SCHEMBL27536488 | 0.87 | BLM (0.43) | TP53SPHK1SPHK2KDM4ECYP2D6 | |
| Butylamine SCHEMBL27716288 | 0.85 | BLM (0.42) | TP53SPHK1SPHK2KDM4ECYP2D6 | |
| Biguanide SCHEMBL27911870 | 0.85 | TP53 (0.47) | TP53SPHK1SPHK2KDM4ECYP2D6 | |
| Butylamine SCHEMBL27686086 | 0.85 | BLM (0.42) | TP53SPHK1SPHK2KDM4ECYP2D6 | |
| Hexane SCHEMBL27342421 | 0.85 | SPHK2 (0.63) | SPHK1SPHK2NOS3NOS1NOS2 | |
| Hexane SCHEMBL721223 | 0.85 | TP53 (0.59) | TP53CA2CA1CA5ACA5B | |
| Hexane SCHEMBL7755378 | 0.85 | SPHK2 (0.63) | SPHK1SPHK2NOS3NOS1NOS2 | |
| Guanidine SCHEMBL38650890 | 0.84 | EPHX2 (0.49) | TP53SPHK1SPHK2CA2CA1 | |
| Guanidine SCHEMBL6335518 | 0.84 | EPHX2 (0.49) | TP53SPHK1SPHK2CA2CA1 | |
| Tetradecane SCHEMBL7611438 | 0.82 | TP53 (0.58) | TP53CA2CA1CA9CA12 |
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 |
|---|---|---|---|---|---|---|---|
| CN-113396899-A | Compound disinfectant of nano platinum chelate and polyhexamethylene guanidine and preparation process thereof | 开贝纳米科技(苏州)有限公司 | 2021-09-17 | — | — | CN | claimed |
| CN-104642385-B | The compound disinfectant and processing technology of a kind of Nanometer Copper and polyhexamethylene guanide | 安徽瀚驰生物科技有限公司 | 2017-08-25 | — | — | CN | claimed |
| CN-113396899-A | Compound disinfectant of nano platinum chelate and polyhexamethylene guanidine and preparation process thereof | 开贝纳米科技(苏州)有限公司 | 2021-09-17 | — | — | CN | disclosed |