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 4)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.39 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.32 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.32 |
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 SCHEMBL27767877 | 0.76 | EPHX1 (0.31) | KMT2AALDH1A1 | |
| Hydrochloric Acid SCHEMBL6428582 | 0.72 | MAPT (0.33) | — | |
| Water SCHEMBL4106014 | 0.69 | GAA (0.40) | ALDH1A1 | |
| Hydrochloric Acid SCHEMBL27567194 | 0.69 | MAPT (0.33) | — | |
| SCHEMBL18480410 | 0.68 | EPHX1 (0.32) | — | |
| Betaine SCHEMBL1302591 | 0.67 | TSHR (0.45) | ALDH1A1 | |
| Water SCHEMBL28967704 | 0.67 | HPGD (0.32) | — | |
| Water SCHEMBL3635067 | 0.67 | — | — | |
| Water SCHEMBL6807716 | 0.65 | — | — | |
| SCHEMBL536155 | 0.65 | — | — |
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 6 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1740559-B1 | 1,3,5-SUBSTITUTED PHENYL DERIVATIVE COMPOUNDS USEFUL AS BETA-SECRETASE INHIBITORS FOR THE TREATMENT OF ALZHEIMER'S DISEASE | MERCK SHARP & DOHME (US) | 2014-10-15 | — | — | EP | disclosed |
| US-7847100-B2 | 1,3,5-substituted phenyl derivative compounds useful as beta-secretase inhibitors for the treatment of Alzheimer's disease | Merck, Sharp & Dohme, Inc. (US) | 2010-12-07 | — | — | US | disclosed |
| EP-1740559-A4 | 1,3,5-SUBSTITUTED PHENYL DERIVATIVE COMPOUNDS USEFUL AS BETA-SECRETASE INHIBITORS FOR THE TREATMENT OF ALZHEIMER'S DISEASE | MERCK & CO INC (US) | 2007-12-12 | — | — | EP | disclosed |
| US-20070244119-A1 | 1,3,5-Substituted Phenyl Derivative Compounds Useful as Beta-Secretase Inhibitors for the Treatment of Alzheimer's Disease | MERCK SHARP & DOHME LLC | 2007-10-18 | — | — | US | disclosed |
| EP-1740559-A1 | 1,3,5-SUBSTITUTED PHENYL DERIVATIVE COMPOUNDS USEFUL AS BETA-SECRETASE INHIBITORS FOR THE TREATMENT OF ALZHEIMER'S DISEASE | Merck & Co., Inc. (US) | 2007-01-10 | — | — | EP | disclosed |
| WO-2005103020-A1 | 1,3,5-SUBSTITUTED PHENYL DERIVATIVE COMPOUNDS USEFUL AS BETA-SECRETASE INHIBITORS FOR THE TREATMENT OF ALZHEIMER'S DISEASE | MERCK & CO., INC. (US) | 2005-11-03 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20070244119-A1 | 1,3,5-Substituted Phenyl Derivative Compounds Useful as Beta-Secretase Inhibitors for the Treatment of Alzheimer's Disease | BACE1, BACE2, PSEN1 | MEN1 2899/4885KMT2A 3379/4885ALDH1A1 989/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.