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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | DNM1 | Q05193 | 2/20 | 0.53 |
| ▸ | TSHR | P16473 | 4/20 | 0.47 |
| ▸ | THRB | P10828 | 1/20 | 0.47 |
| ▸ | OPRM1 | P35372 | 1/20 | 0.43 |
| ▸ | LMNA | P02545 | 2/20 | 0.40 |
| ▸ | SPHK1 | Q9NYA1 | 1/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.39 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.39 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.38 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.38 |
| ▸ | FDPS | P14324 | 1/20 | 0.38 |
| ▸ | ADH1B | P00325 | 1/20 | 0.37 |
| ▸ | ADH1C | P00326 | 1/20 | 0.37 |
| ▸ | ADH1A | P07327 | 1/20 | 0.37 |
| ▸ | ADH4 | P08319 | 1/20 | 0.37 |
| ▸ | ADH7 | P40394 | 1/20 | 0.37 |
| ▸ | CA2 | P00918 | 1/20 | 0.37 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL5087046 | 0.93 | DNM1 (0.53) | DNM1TSHRTHRBOPRM1LMNA | |
| Iodide SCHEMBL5088425 | 0.93 | DNM1 (0.53) | DNM1TSHRTHRBOPRM1LMNA | |
| Bromide SCHEMBL5088150 | 0.93 | DNM1 (0.58) | DNM1TSHRTHRBOPRM1LMNA | |
| Water SCHEMBL11521615 | 0.90 | DNM1 (0.58) | DNM1TSHRTHRBOPRM1LMNA | |
| Water SCHEMBL8394549 | 0.90 | DNM1 (0.58) | DNM1TSHRTHRBOPRM1LMNA | |
| Water SCHEMBL11782407 | 0.90 | DNM1 (0.58) | DNM1TSHRTHRBOPRM1LMNA | |
| Hydrochloric Acid SCHEMBL23576227 | 0.83 | DNM1 (0.58) | DNM1TSHRTHRBOPRM1LMNA | |
| Bromide SCHEMBL5085322 | 0.83 | DNM1 (0.63) | DNM1TSHRTHRBOPRM1LMNA | |
| Iodide SCHEMBL5087229 | 0.83 | DNM1 (0.58) | DNM1TSHRTHRBOPRM1LMNA | |
| Bromide SCHEMBL5091548 | 0.83 | DNM1 (0.63) | DNM1TSHRTHRBOPRM1LMNA |
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 |
|---|---|---|---|---|---|---|---|
| US-4148696-A | Electrochemical oxidation of activated alkyl aromatic compounds | UOP INC. (US) | 1979-04-10 | — | — | US | disclosed |
| US-4104141-A | Electrochemical oxidation of alkoxy-substituted aromatic compounds | UOP INC. (US) | 1978-08-01 | — | — | US | disclosed |
| US-4089757-A | Electrochemical oxidation of alkoxy-substituted aromatic compounds | UOP INC. (US) | 1978-05-16 | — | — | US | disclosed |