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 | |
|---|---|---|---|---|
| ▸ | DNM1 | Q05193 | 8/20 | 0.61 |
| ▸ | HTT | P42858 | 2/20 | 0.52 |
| ▸ | KMT2A | Q03164 | 3/20 | 0.42 |
| ▸ | MEN1 | O00255 | 2/20 | 0.40 |
| ▸ | NFKB1 | P19838 | 2/20 | 0.40 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.40 |
| ▸ | RAD52 | P43351 | 1/20 | 0.40 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.40 |
| ▸ | LMNA | P02545 | 1/20 | 0.40 |
| ▸ | ACHE | P22303 | 1/20 | 0.40 |
| ▸ | APEX1 | P27695 | 1/20 | 0.40 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.40 |
| ▸ | HSD17B10 | Q99714 | 1/20 | 0.40 |
| ▸ | HRH3 | Q9Y5N1 | 1/20 | 0.40 |
| ▸ | TSHR | P16473 | 1/20 | 0.40 |
| ▸ | RAB9A | P51151 | 1/20 | 0.40 |
| ▸ | PMP22 | Q01453 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| SCHEMBL12938339 | 0.97 | DNM1 (0.64) | DNM1HTTKMT2AMEN1NFKB1 | |
| Water SCHEMBL2779681 | 0.94 | DNM1 (0.52) | DNM1HTTKMT2AMEN1LMNA | |
| SCHEMBL21405559 | 0.91 | DNM1 (0.64) | DNM1HTTKMT2AMEN1NFKB1 | |
| Water SCHEMBL3305448 | 0.91 | DNM1 (0.56) | DNM1HTTKMT2AMEN1LMNA | |
| SCHEMBL6832657 | 0.91 | DNM1 (0.55) | DNM1HTTKMT2AMEN1LMNA | |
| Bromide SCHEMBL28098242 | 0.88 | DNM1 (0.58) | DNM1HTTKMT2AMEN1HSP90AA1 | |
| Hydrochloric Acid SCHEMBL27788022 | 0.88 | DNM1 (0.54) | DNM1HTTHSP90AA1RAD52APEX1 | |
| SCHEMBL12938338 | 0.88 | DNM1 (0.61) | DNM1HTTKMT2AMEN1HSP90AA1 | |
| SCHEMBL21405564 | 0.88 | DNM1 (0.59) | DNM1HTTKMT2AMEN1LMNA | |
| Hydrochloric Acid SCHEMBL27788025 | 0.88 | DNM1 (0.52) | DNM1HTTKMT2AMEN1LMNA |
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 |
|---|---|---|---|---|---|---|---|
| EP-1301472-A2 | OXYGENATED ESTERS OF 4-IODO PHENYLAMINO BENZHYDROXAMIC ACIDS | WARNER-LAMBERT COMPANY (US) | 2003-04-16 | — | — | EP | disclosed |
| WO-2002006213-A2 | OXYGENATED ESTERS OF 4-IODO PHENYLAMINO BENZHYDROXAMIC ACIDS | WARNER-LAMBERT COMPANY (US) | 2002-01-24 | — | — | WO | disclosed |