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 | |
|---|---|---|---|---|
| ▸ | CYP4F2 | P78329 | 1/20 | 0.61 |
| ▸ | CYP4A11 | Q02928 | 1/20 | 0.61 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.51 |
| ▸ | TSHR | P16473 | 1/20 | 0.49 |
| ▸ | ALDH1A1 | P00352 | 3/20 | 0.48 |
| ▸ | BAZ2B | Q9UIF8 | 1/20 | 0.47 |
| ▸ | BAZ2A | Q9UIF9 | 1/20 | 0.47 |
| ▸ | CA1 | P00915 | 4/20 | 0.46 |
| ▸ | CA2 | P00918 | 4/20 | 0.46 |
| ▸ | CA12 | O43570 | 3/20 | 0.46 |
| ▸ | CA9 | Q16790 | 3/20 | 0.46 |
| ▸ | CA7 | P43166 | 2/20 | 0.45 |
| ▸ | CA14 | Q9ULX7 | 2/20 | 0.45 |
| ▸ | CASP1 | P29466 | 2/20 | 0.45 |
| ▸ | MAPK1 | P28482 | 1/20 | 0.43 |
| ▸ | METTL3 | Q86U44 | 1/20 | 0.43 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.42 |
| ▸ | HPGD | P15428 | 2/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 3/20 | 0.42 |
| ▸ | CASP7 | P55210 | 1/20 | 0.41 |
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 | |
|---|---|---|---|---|
| SCHEMBL2406530 | 0.81 | CYP4F2 (0.67) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| Water SCHEMBL27816974 | 0.81 | MEN1 (0.51) | KMT2ATSHRALDH1A1CA1CA2 | |
| SCHEMBL11225504 | 0.81 | CYP4F2 (0.67) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| SCHEMBL15465375 | 0.80 | CA1 (0.70) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| SCHEMBL320406 | 0.80 | CYP4F2 (0.79) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| SCHEMBL15471911 | 0.79 | CYP4F2 (0.63) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| SCHEMBL194508 | 0.79 | CYP4F2 (0.63) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| SCHEMBL11801981 | 0.79 | CYP4F2 (0.63) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| SCHEMBL30249436 | 0.79 | CYP4F2 (0.68) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 | |
| SCHEMBL320371 | 0.79 | CYP4F2 (0.68) | CYP4F2CYP4A11KMT2ATSHRALDH1A1 |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-101808992-B | 1,1,1-trifluoro-2-hydroxy-3-phenylpropane derivatives | HOFFMANN LA ROCHE | 2012-09-26 | — | — | CN | disclosed |
| CN-101808992-A | 1,1,1-trifluoro-2-hydroxy-3-phenylpropane derivatives | HOFFMANN LA ROCHE | 2010-08-18 | — | — | CN | disclosed |