Known targets — ChEMBL curated mechanism
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 16)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 5/20 | 0.73 |
| ▸ | THRB | P10828 | 1/20 | 0.57 |
| ▸ | POLB | P06746 | 1/20 | 0.53 |
| ▸ | APEX1 | P27695 | 1/20 | 0.53 |
| ▸ | HTT | P42858 | 1/20 | 0.53 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.53 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.44 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.38 |
| ▸ | NAAA | Q02083 | 1/20 | 0.35 |
| ▸ | HPGD | P15428 | 1/20 | 0.34 |
| ▸ | RAD52 | P43351 | 1/20 | 0.34 |
| ▸ | NPSR1 | Q6W5P4 | 1/20 | 0.34 |
| ▸ | EPHX1 | P07099 | 1/20 | 0.33 |
| ▸ | CA1 | P00915 | 1/20 | 0.33 |
| ▸ | CA2 | P00918 | 1/20 | 0.33 |
| ▸ | ACHE | P22303 | 3/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL5144090 | 0.95 | TSHR (0.79) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL25426 | 0.95 | TSHR (0.79) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL3502350 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL22554427 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL5607699 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL22554400 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL22554406 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL22554413 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL22554429 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT | |
| SCHEMBL22554423 | 0.93 | TSHR (0.83) | TSHRTHRBPOLBAPEX1HTT |
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-106189180-A | A kind of computer data connecting line | 虞永华 | 2016-12-07 | — | — | CN | disclosed |