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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | SIRT2 | Q8IXJ6 | 1/20 | 0.50 |
| ▸ | PTPN1 | P18031 | 2/20 | 0.43 |
| ▸ | CYP4F2 | P78329 | 3/20 | 0.43 |
| ▸ | CYP4A11 | Q02928 | 3/20 | 0.43 |
| ▸ | CA12 | O43570 | 1/20 | 0.42 |
| ▸ | CA7 | P43166 | 1/20 | 0.42 |
| ▸ | CA9 | Q16790 | 1/20 | 0.42 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.42 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.42 |
| ▸ | BRD4 | O60885 | 1/20 | 0.42 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.42 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.42 |
| ▸ | LMNA | P02545 | 1/20 | 0.42 |
| ▸ | CYP11B1 | P15538 | 1/20 | 0.41 |
| ▸ | CYP11B2 | P19099 | 1/20 | 0.41 |
| ▸ | CNR2 | P34972 | 1/20 | 0.40 |
| ▸ | HDAC1 | Q13547 | 1/20 | 0.40 |
| ▸ | HDAC6 | Q9UBN7 | 1/20 | 0.40 |
| ▸ | RAB9A | P51151 | 1/20 | 0.40 |
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 | |
|---|---|---|---|---|
| SCHEMBL1410879 | 0.83 | SIRT2 (0.52) | SIRT2PTPN1CYP4F2CYP4A11CA12 | |
| Water SCHEMBL27860231 | 0.83 | SLC7A5 (0.54) | CYP4F2CYP4A11KDM4EALDH1A1LMNA | |
| SCHEMBL1124591 | 0.80 | SPR (0.57) | SIRT2CYP4F2CYP4A11KDM4EALDH1A1 | |
| SCHEMBL19540906 | 0.80 | SIRT2 (0.52) | SIRT2PTPN1CYP4F2CYP4A11CA12 | |
| SCHEMBL12255149 | 0.80 | SIRT2 (0.52) | SIRT2PTPN1CYP4F2CYP4A11CA12 | |
| SCHEMBL28655132 | 0.80 | SLC7A5 (0.57) | SIRT2PTPN1CYP4F2CYP4A11CA12 | |
| SCHEMBL1107166 | 0.80 | SIRT2 (0.52) | SIRT2CYP4F2CYP4A11TDP1BRD4 | |
| SCHEMBL30655576 | 0.80 | SPR (0.57) | SIRT2CYP4F2CYP4A11KDM4EALDH1A1 | |
| Water SCHEMBL27804229 | 0.80 | CYP4F2 (0.49) | CYP4F2CYP4A11CA12CA7CA9 | |
| SCHEMBL972580 | 0.79 | SIRT2 (0.51) | SIRT2PTPN1CYP4F2CYP4A11CA12 |
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-101321743-A | 1,1, 3-trioxo-1, 2, 5-thiadiazolidines as PTP-enzyme inhibitors and their use | NOVARTIS AG (CH) | 2008-12-10 | — | — | CN | disclosed |