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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PTGS1 | P23219 | 1/20 | 0.56 |
| ▸ | PDE4A | P27815 | 1/20 | 0.56 |
| ▸ | LMNA | P02545 | 1/20 | 0.56 |
| ▸ | SLC6A6 | P31641 | 1/20 | 0.56 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.56 |
| ▸ | BLM | P54132 | 1/20 | 0.56 |
| ▸ | APP | P05067 | 1/20 | 0.50 |
| ▸ | CA5A | P35218 | 2/20 | 0.42 |
| ▸ | CA5B | Q9Y2D0 | 2/20 | 0.42 |
| ▸ | TSHR | P16473 | 3/20 | 0.36 |
| ▸ | CA2 | P00918 | 2/20 | 0.36 |
| ▸ | CA1 | P00915 | 1/20 | 0.36 |
| ▸ | NT5E | P21589 | 1/20 | 0.36 |
| ▸ | CA4 | P22748 | 1/20 | 0.36 |
| ▸ | CA6 | P23280 | 1/20 | 0.36 |
| ▸ | CA7 | P43166 | 1/20 | 0.36 |
| ▸ | CA9 | Q16790 | 1/20 | 0.36 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.36 |
| ▸ | MEN1 | O00255 | 1/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.33 |
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 SCHEMBL1614966 | 1.00 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| Water SCHEMBL162527 | 1.00 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| SCHEMBL2622 | 0.95 | PTGS1 (0.60) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| SCHEMBL21777928 | 0.95 | PTGS1 (0.60) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| Hydrochloric Acid SCHEMBL14053301 | 0.91 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| SCHEMBL2524419 | 0.91 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| SCHEMBL11359486 | 0.91 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| SCHEMBL2288880 | 0.91 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| SCHEMBL2521154 | 0.91 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 | |
| SCHEMBL20607658 | 0.91 | PTGS1 (0.56) | PTGS1PDE4ALMNASLC6A6CYP2C19 |
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 |
|---|---|---|---|---|---|---|---|
| EP-3612524-B1 | 6-PYRIMIDIN-ISOINDOLE DERIVATIVE AS ERK1/2 INHIBITOR | OTSUKA PHARMA CO LTD (JP) | 2024-08-28 | — | — | EP | disclosed |