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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.33 |
| ▸ | HRH3 | Q9Y5N1 | 1/20 | 0.32 |
| ▸ | MGLL | Q99685 | 1/20 | 0.31 |
| ▸ | CYP2C9 | P11712 | 1/20 | 0.30 |
| ▸ | HPGD | P15428 | 1/20 | 0.30 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.30 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.30 |
| ▸ | MEN1 | O00255 | 1/20 | 0.30 |
| ▸ | POLB | P06746 | 1/20 | 0.30 |
| ▸ | MAPT | P10636 | 1/20 | 0.30 |
| ▸ | THRB | P10828 | 1/20 | 0.30 |
| ▸ | APEX1 | P27695 | 1/20 | 0.30 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.30 |
| ▸ | HTT | P42858 | 1/20 | 0.30 |
| ▸ | RECQL | P46063 | 1/20 | 0.30 |
| ▸ | CACNA1B | Q00975 | 1/20 | 0.30 |
| ▸ | APBA1 | Q02410 | 1/20 | 0.30 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.30 |
| ▸ | MCL1 | Q07820 | 1/20 | 0.30 |
| ▸ | HKDC1 | Q2TB90 | 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 SCHEMBL28132031 | 0.90 | — | — | |
| Potassium Ion SCHEMBL27574503 | 0.90 | ALDH1A1 (0.33) | ALDH1A1HRH3MGLLCYP2C9HPGD | |
| Potassium Ion SCHEMBL6573907 | 0.90 | — | — | |
| Lithium Ion SCHEMBL2998725 | 0.90 | — | — | |
| Water SCHEMBL7929515 | 0.90 | ALDH1A1 (0.33) | ALDH1A1HRH3MGLLCYP2C9HPGD | |
| Water SCHEMBL3805712 | 0.90 | — | — | |
| Water SCHEMBL28135710 | 0.90 | ALDH1A1 (0.33) | ALDH1A1HRH3MGLLCYP2C9HPGD | |
| Water SCHEMBL27460512 | 0.90 | ALDH1A1 (0.33) | ALDH1A1HRH3MGLLCYP2C9HPGD | |
| SCHEMBL124190 | 0.89 | — | — | |
| SCHEMBL30 | 0.89 | — | — |
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-116217458-A | 2-carbonyl-5-phenylpyrrole compound, preparation method, application and derivative thereof, and pharmaceutical composition | 湖北民族大学 | 2023-06-06 | — | — | CN | disclosed |