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.
⚠ Novel chemotype — no close known analogue (best Tanimoto < 0.3). Unexplored chemical space relative to ChEMBL.
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 | |
|---|---|---|---|---|
| SCHEMBL38664003 | 0.97 | — | — | |
| SCHEMBL1841953 | 0.97 | — | — | |
| Bromide SCHEMBL3206184 | 0.95 | — | — | |
| Iodide SCHEMBL1842601 | 0.95 | — | — | |
| SCHEMBL5875510 | 0.72 | RAPGEF4 (0.40) | — | |
| Water SCHEMBL9746989 | 0.70 | — | — | |
| Water SCHEMBL31387974 | 0.70 | — | — | |
| SCHEMBL3599353 | 0.69 | NPC1 (0.44) | — | |
| SCHEMBL329286 | 0.67 | — | — | |
| SCHEMBL617099 | 0.67 | — | — |
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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-20090239252-A1 | RAPID DETECTION OF VOLATILE ORGANIC COMPOUNDS FOR IDENTIFICATION OF BACTERIA IN A SAMPLE | THE CHARLES STARK DRAPER LABORATORY, INC. | 2009-09-24 | — | — | US | disclosed |
| US-20090230300-A1 | RAPID DETECTION OF VOLATILE ORGANIC COMPOUNDS FOR IDENTIFICATION OF BACTERIA IN A SAMPLE | BETH ISRAEL DEACONESS MEDICAL CENTER | 2009-09-17 | — | — | US | disclosed |
| WO-2009091375-A9 | RAPID DETECTION OF VOLATILE ORGANIC COMPOUNDS FOR IDENTIFICATION OF BACTERIA IN A SAMPLE | THE CHARLES STARK DRAPER LABORATORY, INC. (US) | 2009-09-11 | — | — | WO | disclosed |
| WO-2009091375-A2 | RAPID DETECTION OF VOLATILE ORGANIC COMPOUNDS FOR IDENTIFICATION OF BACTERIA IN A SAMPLE | THE CHARLES STARK DRAPER LABORATORY, INC. (US) | 2009-07-23 | — | — | WO | disclosed |
| WO-2009054913-A1 | RAPID DETECTION OF VOLATILE ORGANIC COMPOUNDS FOR IDENTIFICATION OF BACTERIA IN A SAMPLE | THE CHARLES STARK DRAPER LABORATORY, INC. (US) | 2009-04-30 | — | — | WO | disclosed |