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 | |
|---|---|---|---|---|
| ▸ | NR1H4 | Q96RI1 | 2/20 | 0.67 |
| ▸ | AKR1C3 | P42330 | 5/20 | 0.59 |
| ▸ | AKR1C2 | P52895 | 4/20 | 0.59 |
| ▸ | PTGS2 | P35354 | 6/20 | 0.53 |
| ▸ | PTGS1 | P23219 | 5/20 | 0.50 |
| ▸ | CYP2C9 | P11712 | 5/20 | 0.50 |
| ▸ | LMNA | P02545 | 3/20 | 0.50 |
| ▸ | CXCR1 | P25024 | 2/20 | 0.50 |
| ▸ | CXCR2 | P25025 | 2/20 | 0.50 |
| ▸ | ALB | P02768 | 1/20 | 0.50 |
| ▸ | ESR1 | P03372 | 1/20 | 0.50 |
| ▸ | ALOX5 | P09917 | 1/20 | 0.50 |
| ▸ | RARB | P10826 | 1/20 | 0.50 |
| ▸ | ADRB3 | P13945 | 1/20 | 0.50 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.50 |
| ▸ | HTR2A | P28223 | 1/20 | 0.50 |
| ▸ | NR1I3 | Q14994 | 1/20 | 0.50 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.50 |
| ▸ | CXCL8 | P10145 | 1/20 | 0.50 |
| ▸ | TSHR | P16473 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| SCHEMBL1716479 | 0.96 | NR1H4 (0.71) | NR1H4AKR1C3AKR1C2PTGS2PTGS1 | |
| SCHEMBL29774000 | 0.94 | NR1H4 (0.69) | NR1H4AKR1C3AKR1C2PTGS2PTGS1 | |
| SCHEMBL12267916 | 0.84 | NR1H4 (0.57) | NR1H4AKR1C3AKR1C2PTGS2PTGS1 | |
| SCHEMBL27535921 | 0.82 | NR1H4 (0.55) | NR1H4AKR1C3AKR1C2PTGS2PTGS1 | |
| SCHEMBL2420551 | 0.82 | NR1H4 (0.55) | NR1H4AKR1C3AKR1C2PTGS2PTGS1 | |
| SCHEMBL11595384 | 0.82 | NR1H4 (0.56) | NR1H4AKR1C3AKR1C2PTGS2PTGS1 | |
| SCHEMBL27590403 | 0.82 | NR1H4 (0.54) | NR1H4AKR1C3AKR1C2CYP2C9LMNA | |
| SCHEMBL59197 | 0.81 | PTGS2 (0.74) | AKR1C3AKR1C2PTGS2PTGS1CYP2C9 | |
| SCHEMBL11810466 | 0.81 | NR1H4 (0.54) | NR1H4AKR1C3AKR1C2PTGS2CYP2C9 | |
| SCHEMBL11336199 | 0.81 | NR1H4 (0.66) | NR1H4AKR1C3AKR1C2PTGS2PTGS1 |
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-114921075-A | Heat-resistant biodegradable straw material and production process thereof | 三门震合科技有限公司 | 2022-08-19 | — | — | CN | disclosed |