Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Water. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | LMNA | P02545 | 3/20 | 0.41 |
| ▸ | TSHR | P16473 | 2/20 | 0.35 |
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.33 |
| ▸ | AGTR1 | P30556 | 1/20 | 0.33 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.33 |
| ▸ | CYP2C19 | P33261 | 2/20 | 0.33 |
| ▸ | MEN1 | O00255 | 1/20 | 0.33 |
| ▸ | RECQL | P46063 | 1/20 | 0.33 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.32 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.31 |
| ▸ | L3MBTL1 | Q9Y468 | 2/20 | 0.31 |
| ▸ | ATM | Q13315 | 1/20 | 0.31 |
| ▸ | MAPT | P10636 | 2/20 | 0.30 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.30 |
| ▸ | GAA | P10253 | 1/20 | 0.30 |
| ▸ | PTGS1 | P23219 | 1/20 | 0.30 |
| ▸ | PDE4A | P27815 | 1/20 | 0.30 |
| ▸ | SLC6A6 | P31641 | 1/20 | 0.30 |
| ▸ | BLM | P54132 | 1/20 | 0.30 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL28875522 | 0.84 | LMNA (0.41) | LMNATSHRALDH1A1AGTR1KMT2A | |
| Hydrochloric Acid SCHEMBL27331921 | 0.83 | LMNA (0.50) | LMNATSHRALDH1A1KMT2ACYP2C19 | |
| SCHEMBL31019825 | 0.82 | LMNA (0.54) | LMNATSHRALDH1A1KMT2ACYP2C19 | |
| SCHEMBL128684 | 0.82 | — | — | |
| Propane SCHEMBL28528148 | 0.80 | LMNA (0.52) | LMNATSHRALDH1A1KMT2ACYP2C19 | |
| Bromide SCHEMBL30338324 | 0.80 | — | — | |
| Hydrochloric Acid SCHEMBL29626546 | 0.80 | LMNA (0.52) | LMNATSHRALDH1A1KMT2ACYP2C19 | |
| Ethane SCHEMBL28426694 | 0.80 | LMNA (0.52) | LMNATSHRALDH1A1KMT2ACYP2C19 | |
| SCHEMBL28757042 | 0.80 | — | — | |
| SCHEMBL27619826 | 0.80 | — | — |
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 |
|---|---|---|---|---|---|---|---|
| CN-110012667-A | Compound (2S, 3R) -2- (((2- (1,5- dimethyl -6- oxo -1,6- dihydropyridine -3- base) -1- ((tetrahydro -2H- pyrans -4- base) methyl) -1H- benzo [d] imidazoles -5- base) methyl) amino) -3-hydroxybutyrate isopropyl ester ethanedisulphonate crystalline hydrate | 葛兰素史克知识产权开发有限公司 | 2019-07-12 | — | — | CN | disclosed |