Known targets — ChEMBL curated mechanism
GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQ
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 | |
|---|---|---|---|---|
| ▸ | HTR3A | P46098 | 1/20 | 0.41 |
| ▸ | CYP11B1 | P15538 | 1/20 | 0.36 |
| ▸ | CYP11B2 | P19099 | 1/20 | 0.36 |
| ▸ | CHRNB2 | P17787 | 1/20 | 0.36 |
| ▸ | CHRNA4 | P43681 | 1/20 | 0.36 |
| ▸ | AKR1C3 | P42330 | 1/20 | 0.35 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.34 |
| ▸ | DHFR | P00374 | 1/20 | 0.34 |
| ▸ | CNR2 | P34972 | 3/20 | 0.34 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.33 |
| ▸ | HTR1A | P08908 | 1/20 | 0.33 |
| ▸ | CNR1 | P21554 | 1/20 | 0.32 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.32 |
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.32 |
| ▸ | HPGD | P15428 | 2/20 | 0.32 |
| ▸ | HTT | P42858 | 2/20 | 0.32 |
| ▸ | TOP2A | P11388 | 2/20 | 0.32 |
| ▸ | TOP2B | Q02880 | 2/20 | 0.32 |
| ▸ | MEN1 | O00255 | 1/20 | 0.32 |
| ▸ | GAA | P10253 | 1/20 | 0.32 |
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 SCHEMBL8462839 | 0.82 | POLB (0.33) | MAPTNPC1RAB9A | |
| Water SCHEMBL8322628 | 0.80 | MAPK13 (0.34) | CYP1A2KDM4EALDH1A1HPGDMEN1 | |
| Water SCHEMBL8319864 | 0.79 | MPO (0.40) | — | |
| Water SCHEMBL8323531 | 0.79 | RAB9A (0.39) | CYP1A2HPGDMEN1GAAMAPT | |
| Water SCHEMBL8319124 | 0.79 | TLR7 (0.36) | KDM4EALDH1A1HPGDHTTGAA | |
| Water SCHEMBL8322594 | 0.79 | GAA (0.42) | CYP1A2CNR2CNR1KDM4EALDH1A1 | |
| SCHEMBL8326878 | 0.77 | KDM4E (0.41) | HTR3ACYP11B1CYP11B2CHRNB2CHRNA4 | |
| Water SCHEMBL8322352 | 0.77 | ESR2 (0.31) | — | |
| Water SCHEMBL8462183 | 0.77 | SMN1; SMN2 (0.36) | HPGDMEN1GAAKMT2ALMNA | |
| Water SCHEMBL8325159 | 0.76 | PLA2G10 (0.44) | HPGDHTTMEN1GAAMAPT |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0888347-A1 | PHARMACEUTICALLY USEFUL COMPOUNDS | Astra Pharmaceuticals Limited (GB) | 1999-01-07 | — | — | EP | claimed |
| WO-1997034893-A1 | PHARMACEUTICALLY USEFUL COMPOUNDS | ASTRA PHARMACEUTICALS LTD. (GB) | 1997-09-25 | — | — | WO | claimed |