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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | NR1I2 | O75469 | 5/20 | 0.80 |
| ▸ | PPARG | P37231 | 3/20 | 0.80 |
| ▸ | PGR | P06401 | 3/20 | 0.80 |
| ▸ | ESR1 | P03372 | 1/20 | 0.80 |
| ▸ | TDP1 | Q9NUW8 | 5/20 | 0.79 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.79 |
| ▸ | HTR2C | P28335 | 1/20 | 0.62 |
| ▸ | SLC22A6 | Q4U2R8 | 2/20 | 0.60 |
| ▸ | SLC22A8 | Q8TCC7 | 2/20 | 0.60 |
| ▸ | SLC22A11 | Q9NSA0 | 2/20 | 0.60 |
| ▸ | MAPT | P10636 | 2/20 | 0.60 |
| ▸ | ALB | P02768 | 1/20 | 0.60 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.55 |
| ▸ | APAF1 | O14727 | 2/20 | 0.54 |
| ▸ | APEX1 | P27695 | 2/20 | 0.54 |
| ▸ | LMNA | P02545 | 1/20 | 0.54 |
| ▸ | TSHR | P16473 | 1/20 | 0.54 |
| ▸ | PLCG1 | P19174 | 1/20 | 0.54 |
| ▸ | ABCC2 | Q92887 | 1/20 | 0.54 |
| ▸ | SIRT5 | Q9NXA8 | 1/20 | 0.54 |
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 | |
|---|---|---|---|---|
| Water SCHEMBL9343390 | 1.00 | NR1I2 (0.80) | NR1I2PPARGPGRESR1TDP1 | |
| SCHEMBL9640914 | 0.95 | NR1I2 (0.89) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL7639337 | 0.95 | NR1I2 (0.88) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL12374441 | 0.94 | NR1I2 (0.90) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL22368513 | 0.94 | NR1I2 (0.90) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL12968439 | 0.94 | NR1I2 (0.90) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL13451860 | 0.94 | NR1I2 (0.90) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL20603076 | 0.93 | NR1I2 (0.88) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL27993281 | 0.93 | NR1I2 (0.88) | NR1I2PPARGPGRESR1TDP1 | |
| Ceftazidime SCHEMBL1237405 | 0.93 | NR1I2 (0.88) | NR1I2PPARGPGRESR1TDP1 |
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 |
|---|---|---|---|---|---|---|---|
| US-5359057-A | Reacting 6-aminopenicillin derivative in the form of an acid addition salt with 2-benzothiazolyl thioester derivative to form amide of penecillin or cephalosporin derivatives; microbiocides | HOFFMANN-LA ROCHE INC. (US) | 1994-10-25 | — | — | US | disclosed |