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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NPC1 | O15118 | 3/20 | 0.65 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.65 |
| ▸ | MEN1 | O00255 | 2/20 | 0.65 |
| ▸ | TSHR | P16473 | 2/20 | 0.57 |
| ▸ | GAA | P10253 | 1/20 | 0.57 |
| ▸ | LTB4R2 | Q9NPC1 | 1/20 | 0.53 |
| ▸ | NR1H4 | Q96RI1 | 1/20 | 0.53 |
| ▸ | RAB9A | P51151 | 2/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.51 |
| ▸ | GLA | P06280 | 1/20 | 0.51 |
| ▸ | HTT | P42858 | 1/20 | 0.51 |
| ▸ | PAX8 | Q06710 | 1/20 | 0.51 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.51 |
| ▸ | PTGES | O14684 | 4/20 | 0.50 |
| ▸ | ALOX5 | P09917 | 4/20 | 0.50 |
| ▸ | PDK1 | Q15118 | 3/20 | 0.50 |
| ▸ | PDK2 | Q15119 | 2/20 | 0.48 |
| ▸ | PDK4 | Q16654 | 2/20 | 0.48 |
| ▸ | PDK3 | Q15120 | 1/20 | 0.48 |
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 | |
|---|---|---|---|---|
| SCHEMBL8332050 | 0.87 | KMT2A (0.71) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL3060251 | 0.83 | TSHR (0.71) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL23784723 | 0.83 | NPC1 (0.67) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL12031549 | 0.83 | NPC1 (0.67) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL257889 | 0.80 | NPC1 (0.63) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL8012651 | 0.76 | NPC1 (0.62) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL8012059 | 0.76 | TSHR (0.58) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL20218944 | 0.76 | LTB4R2 (0.62) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL18464033 | 0.76 | NPC1 (0.58) | NPC1KMT2AMEN1TSHRGAA | |
| SCHEMBL10269474 | 0.76 | NPC1 (0.58) | NPC1KMT2AMEN1TSHRGAA |
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-104230971-A | Boronic acids and esters as inhibitors of fatty amide hydrolase | INFINITY PHARMACEUTICALS INC | 2014-12-24 | — | — | CN | disclosed |