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 | |
|---|---|---|---|---|
| ▸ | KMT2A | Q03164 | 2/20 | 0.39 |
| ▸ | RAB9A | P51151 | 2/20 | 0.39 |
| ▸ | MEN1 | O00255 | 1/20 | 0.39 |
| ▸ | AKT1 | P31749 | 1/20 | 0.39 |
| ▸ | AKT2 | P31751 | 1/20 | 0.39 |
| ▸ | IDO1 | P14902 | 1/20 | 0.38 |
| ▸ | METAP2 | P50579 | 1/20 | 0.38 |
| ▸ | KEAP1 | Q14145 | 1/20 | 0.38 |
| ▸ | ADORA2A | P29274 | 3/20 | 0.37 |
| ▸ | ADORA1 | P30542 | 2/20 | 0.37 |
| ▸ | ADORA3 | P0DMS8 | 1/20 | 0.37 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.36 |
| ▸ | CYP3A4 | P08684 | 1/20 | 0.36 |
| ▸ | MAPT | P10636 | 1/20 | 0.36 |
| ▸ | POLB | P06746 | 1/20 | 0.36 |
| ▸ | ASIC3 | Q9UHC3 | 2/20 | 0.35 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.35 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.35 |
| ▸ | SMARCA2 | P51531 | 1/20 | 0.35 |
| ▸ | SMARCA4 | P51532 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| SCHEMBL37563 | 0.96 | KMT2A (0.42) | KMT2ARAB9AMEN1AKT1AKT2 | |
| Water SCHEMBL28123763 | 0.93 | KMT2A (0.41) | KMT2ARAB9AMEN1AKT1AKT2 | |
| Hydrochloric Acid SCHEMBL11060859 | 0.93 | KMT2A (0.41) | KMT2ARAB9AMEN1AKT1AKT2 | |
| Bromide SCHEMBL28947954 | 0.93 | KMT2A (0.41) | KMT2ARAB9AMEN1AKT1AKT2 | |
| Water SCHEMBL28124251 | 0.91 | KMT2A (0.39) | KMT2ARAB9AMEN1AKT1AKT2 | |
| SCHEMBL4063789 | 0.91 | AKT1 (0.43) | KMT2ARAB9AMEN1AKT1AKT2 | |
| Isopropyl Alcohol SCHEMBL27548121 | 0.84 | RAB9A (0.38) | KMT2ARAB9AMEN1AKT1AKT2 | |
| SCHEMBL14564388 | 0.82 | KMO (0.44) | RAB9AAKT1AKT2IDO1ADORA2A | |
| SCHEMBL20054187 | 0.81 | AKT1 (0.30) | AKT1AKT2 | |
| Succinic Acid SCHEMBL29123713 | 0.81 | FFAR1 (0.43) | RAB9AKDM4EL3MBTL1CYP1A2 |
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 |
|---|---|---|---|---|---|---|---|
| CN-106474468-A | A kind of composite adjuvant, contain the vaccine of this composite adjuvant and the preparation method of vaccine | 中国医学科学院医学生物学研究所 | 2017-03-08 | — | — | CN | disclosed |