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 | |
|---|---|---|---|---|
| ▸ | EHMT2 | Q96KQ7 | 2/20 | 0.41 |
| ▸ | MAPT | P10636 | 2/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.39 |
| ▸ | SLC5A7 | Q9GZV3 | 2/20 | 0.39 |
| ▸ | KCNH2 | Q12809 | 1/20 | 0.38 |
| ▸ | SCN5A | Q14524 | 1/20 | 0.38 |
| ▸ | EHMT1 | Q9H9B1 | 1/20 | 0.38 |
| ▸ | HRH3 | Q9Y5N1 | 2/20 | 0.37 |
| ▸ | DRD2 | P14416 | 1/20 | 0.37 |
| ▸ | MEN1 | O00255 | 2/20 | 0.37 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.37 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.37 |
| ▸ | LMNA | P02545 | 1/20 | 0.37 |
| ▸ | WHR1 | P49842 | 1/20 | 0.36 |
| ▸ | TLR9 | Q9NR96 | 1/20 | 0.36 |
| ▸ | TLR8 | Q9NR97 | 1/20 | 0.36 |
| ▸ | TLR7 | Q9NYK1 | 1/20 | 0.36 |
| ▸ | NR4A1 | P22736 | 1/20 | 0.36 |
| ▸ | HTR1D | P28221 | 1/20 | 0.36 |
| ▸ | HTR1B | P28222 | 1/20 | 0.36 |
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 | |
|---|---|---|---|---|
| SCHEMBL6717514 | 0.97 | EHMT2 (0.42) | EHMT2MAPTKMT2ASLC5A7KCNH2 | |
| Water SCHEMBL6827475 | 0.95 | EHMT2 (0.41) | EHMT2MAPTKMT2ASLC5A7KCNH2 | |
| SCHEMBL6716473 | 0.83 | DRD2 (0.42) | MAPTKMT2AHRH3DRD2MEN1 | |
| SCHEMBL15118689 | 0.82 | MAPT (0.51) | MAPTKMT2AHRH3MEN1ALDH1A1 | |
| SCHEMBL7029357 | 0.81 | QDPR (0.52) | EHMT2MAPTKMT2ADRD2MEN1 | |
| SCHEMBL7938441 | 0.81 | KDM4E (0.46) | MAPTKDM4EALDH1A1LMNANR4A1 | |
| SCHEMBL6924205 | 0.79 | ABCB1 (0.43) | EHMT2MAPTDRD2KDM4EALDH1A1 | |
| SCHEMBL15832871 | 0.77 | DRD2 (0.60) | MAPTKMT2ADRD2MEN1 | |
| SCHEMBL2815582 | 0.77 | TLR9 (0.48) | KMT2ASLC5A7HRH3TLR9TLR8 | |
| SCHEMBL6714974 | 0.77 | ABCB1 (0.47) | MAPTKMT2AHRH3MEN1KDM4E |
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 |
|---|---|---|---|---|---|---|---|
| WO-2004010943-A2 | SUBSTITUTED BENZANILIDES AS MODULATORS OF THE CCR5 RECEPTOR | SMITHKLINE BEECHAM CORPORATION (US) | 2004-02-05 | — | — | WO | disclosed |