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 | |
|---|---|---|---|---|
| ▸ | ALDH1A1 | P00352 | 2/20 | 0.35 |
| ▸ | PSEN1 | P49768 | 2/20 | 0.32 |
| ▸ | PSEN2 | P49810 | 2/20 | 0.32 |
| ▸ | APH1B | Q8WW43 | 2/20 | 0.32 |
| ▸ | NCSTN | Q92542 | 2/20 | 0.32 |
| ▸ | APH1A | Q96BI3 | 2/20 | 0.32 |
| ▸ | PSENEN | Q9NZ42 | 2/20 | 0.32 |
| ▸ | CA1 | P00915 | 1/20 | 0.31 |
| ▸ | CA2 | P00918 | 1/20 | 0.31 |
| ▸ | CA5A | P35218 | 1/20 | 0.31 |
| ▸ | CA7 | P43166 | 1/20 | 0.31 |
| ▸ | CA9 | Q16790 | 1/20 | 0.31 |
| ▸ | CA5B | Q9Y2D0 | 1/20 | 0.31 |
| ▸ | GAA | P10253 | 1/20 | 0.31 |
| ▸ | TXNRD1 | Q16881 | 1/20 | 0.31 |
| ▸ | MMP1 | P03956 | 1/20 | 0.31 |
| ▸ | MMP13 | P45452 | 1/20 | 0.31 |
| ▸ | ABL1 | P00519 | 1/20 | 0.31 |
| ▸ | CA12 | O43570 | 1/20 | 0.31 |
| ▸ | MMP2 | P08253 | 1/20 | 0.31 |
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 | |
|---|---|---|---|---|
| SCHEMBL10060475 | 0.85 | ALDH1A1 (0.40) | ALDH1A1PSEN1PSEN2APH1BNCSTN | |
| SCHEMBL10060466 | 0.78 | CA12 (0.46) | CA1CA2CA9MMP1MMP13 | |
| SCHEMBL14520771 | 0.76 | ENPP2 (0.52) | — | |
| SCHEMBL178444 | 0.76 | GAA (0.56) | ALDH1A1CA1CA2CA5ACA7 | |
| SCHEMBL2657775 | 0.76 | ALDH1A1 (0.36) | ALDH1A1PSEN1PSEN2APH1BNCSTN | |
| SCHEMBL6096851 | 0.74 | HPGD (0.38) | ALDH1A1MAPTSMN1; SMN2 | |
| SCHEMBL1811878 | 0.74 | ALDH1A1 (0.48) | ALDH1A1PSEN1PSEN2APH1BNCSTN | |
| SCHEMBL2646286 | 0.74 | CA1 (0.47) | ALDH1A1CA1CA2CA9MMP1 | |
| SCHEMBL2642589 | 0.74 | ALDH1A1 (0.36) | ALDH1A1PSEN1PSEN2APH1BNCSTN | |
| SCHEMBL152957 | 0.74 | MMP2 (0.53) | CA1CA2CA9MMP1MMP13 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-105102449-A | Antiviral compounds | HOFFMANN LA ROCHE | 2015-11-25 | — | — | CN | disclosed |
| CN-105008350-A | Antiviral compounds | HOFFMANN LA ROCHE HOFFMANN LA ROCHE | 2015-10-28 | — | — | CN | disclosed |
| CN-104837843-A | Imidazopyridazine derivatives as GABAA receptor modulators | PFIZER | 2015-08-12 | — | — | CN | disclosed |