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 18)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 5/20 | 0.62 |
| ▸ | HPGD | P15428 | 3/20 | 0.45 |
| ▸ | HTT | P42858 | 1/20 | 0.45 |
| ▸ | MEN1 | O00255 | 2/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.40 |
| ▸ | MAPT | P10636 | 1/20 | 0.40 |
| ▸ | POLB | P06746 | 1/20 | 0.38 |
| ▸ | APEX1 | P27695 | 1/20 | 0.38 |
| ▸ | LMNA | P02545 | 1/20 | 0.37 |
| ▸ | MTOR | P42345 | 2/20 | 0.36 |
| ▸ | TP53 | P04637 | 1/20 | 0.36 |
| ▸ | PIK3CA | P42336 | 1/20 | 0.36 |
| ▸ | CNR1 | P21554 | 1/20 | 0.36 |
| ▸ | SMN1; SMN2 | Q16637 | 2/20 | 0.36 |
| ▸ | PDK2 | Q15119 | 1/20 | 0.36 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.36 |
| ▸ | NPC1 | O15118 | 1/20 | 0.35 |
| ▸ | RAB9A | P51151 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| SCHEMBL1043126 | 0.79 | ALDH1A1 (0.68) | ALDH1A1HPGDHTTMEN1KMT2A | |
| SCHEMBL3784574 | 0.78 | ALDH1A1 (0.66) | ALDH1A1HPGDHTTMEN1KMT2A | |
| SCHEMBL4363897 | 0.78 | ALDH1A1 (0.66) | ALDH1A1HPGDHTTMEN1KMT2A | |
| SCHEMBL4020512 | 0.76 | ALDH1A1 (0.64) | ALDH1A1HPGDHTTMEN1KMT2A | |
| Water SCHEMBL27816974 | 0.75 | MEN1 (0.51) | ALDH1A1HPGDHTTMEN1KMT2A | |
| SCHEMBL14875768 | 0.74 | ALDH1A1 (0.60) | ALDH1A1HPGDHTTMEN1KMT2A | |
| SCHEMBL29951692 | 0.74 | ALDH1A1 (0.60) | ALDH1A1HPGDHTTMEN1KMT2A | |
| SCHEMBL5396641 | 0.71 | L3MBTL1 (0.69) | ALDH1A1HPGDMEN1KMT2AMAPT | |
| SCHEMBL22615007 | 0.71 | ALDH1A1 (0.57) | ALDH1A1HPGDHTTMEN1KMT2A | |
| Water SCHEMBL27809649 | 0.71 | CYP4F2 (0.61) | ALDH1A1HPGDKMT2AKDM4E |
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-103958475-B | Heteroaryl hydroxamic acid derivatives and their use in the treatment, alleviation or prevention of viral diseases | F. HOFFMANN-LA ROCHE AG (CH) | 2015-11-25 | — | — | CN | disclosed |