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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | KDM4E | B2RXH2 | 6/20 | 0.92 |
| ▸ | USP2 | O75604 | 1/20 | 0.92 |
| ▸ | POLB | P06746 | 1/20 | 0.92 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 3/20 | 0.46 |
| ▸ | MAPT | P10636 | 2/20 | 0.46 |
| ▸ | GAA | P10253 | 1/20 | 0.41 |
| ▸ | HTT | P42858 | 1/20 | 0.41 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.41 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.41 |
| ▸ | TSHR | P16473 | 1/20 | 0.41 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.41 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.39 |
| ▸ | RAB9A | P51151 | 2/20 | 0.39 |
| ▸ | MEN1 | O00255 | 2/20 | 0.38 |
| ▸ | NPC1 | O15118 | 1/20 | 0.38 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| Hydrochloric Acid SCHEMBL11161579 | 0.98 | KDM4E (0.96) | KDM4EUSP2POLBALDH1A1LMNA | |
| SCHEMBL2548949 | 0.98 | KDM4E (0.96) | KDM4EUSP2POLBALDH1A1LMNA | |
| Hydrochloric Acid SCHEMBL11173410 | 0.96 | KDM4E (0.92) | KDM4EUSP2POLBALDH1A1LMNA | |
| Bromide SCHEMBL9007246 | 0.96 | KDM4E (1.00) | KDM4EUSP2POLBALDH1A1LMNA | |
| Water SCHEMBL11189175 | 0.96 | KDM4E (0.92) | KDM4EUSP2POLBALDH1A1LMNA | |
| Bromide SCHEMBL31493143 | 0.96 | KDM4E (0.92) | KDM4EUSP2POLBALDH1A1LMNA | |
| Bromide SCHEMBL11159403 | 0.94 | KDM4E (0.96) | KDM4EUSP2POLBALDH1A1LMNA | |
| Water SCHEMBL19434136 | 0.78 | KDM4E (0.93) | KDM4EUSP2POLBALDH1A1MAPT | |
| SCHEMBL7477665 | 0.77 | KDM4E (0.62) | KDM4EUSP2POLBGAA | |
| SCHEMBL9007179 | 0.77 | KDM4E (0.60) | KDM4EUSP2POLBALDH1A1LMNA |
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 |
|---|---|---|---|---|---|---|---|
| US-5521313-A | REACTION OF SPIROQUATERNARY PIPERAZINIUM HYDROXIDE WITH IMIDE COMPOUND; HEATING | BRISTOL-MYERS SQUIBB COMPANY (US) | 1996-05-28 | — | — | US | claimed |
| US-5521313-A | REACTION OF SPIROQUATERNARY PIPERAZINIUM HYDROXIDE WITH IMIDE COMPOUND; HEATING | BRISTOL-MYERS SQUIBB COMPANY (US) | 1996-05-28 | — | — | US | disclosed |