Known targets — ChEMBL curated mechanism
BTKCACNA1CCACNA1DCACNA1FCACNA1SCACNA2D1CACNA2D2DRD2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQHRH1HTR2AP2RY12
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 | |
|---|---|---|---|---|
| ▸ | TSHR | P16473 | 3/20 | 0.89 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.89 |
| ▸ | POLB | P06746 | 1/20 | 0.58 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.58 |
| ▸ | HTR6 | P50406 | 1/20 | 0.52 |
| ▸ | LMNA | P02545 | 1/20 | 0.52 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.50 |
| ▸ | NT5E | P21589 | 1/20 | 0.50 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.48 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.48 |
| ▸ | NAPRT | Q6XQN6 | 1/20 | 0.48 |
| ▸ | CA1 | P00915 | 2/20 | 0.48 |
| ▸ | CA2 | P00918 | 2/20 | 0.48 |
| ▸ | MMP1 | P03956 | 1/20 | 0.48 |
| ▸ | MMP2 | P08253 | 1/20 | 0.48 |
| ▸ | MMP9 | P14780 | 1/20 | 0.48 |
| ▸ | MMP8 | P22894 | 1/20 | 0.48 |
| ▸ | MMP13 | P45452 | 1/20 | 0.48 |
| ▸ | CA12 | O43570 | 1/20 | 0.48 |
| ▸ | CA3 | P07451 | 1/20 | 0.48 |
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 SCHEMBL2863471 | 1.00 | TSHR (0.89) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| SCHEMBL7194052 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL912228 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL9212693 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| SCHEMBL28930 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL28988244 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL338461 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| SCHEMBL11761395 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL9064629 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| SCHEMBL1981608 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-109312341-A | micro-RNAs and methods of use thereof | 美国政府(由卫生和人类服务部的部长所代表) | 2019-02-05 | — | — | CN | disclosed |
| CN-107531666-A | The inhibitor of GDF 8 | 里格尔药品股份有限公司 | 2018-01-02 | — | — | CN | disclosed |
| US-6962628-B1 | Method of treating epoxy resin-cured product | HITACHI CHEMICAL CO., LTD. (JP) | 2005-11-08 | — | — | US | disclosed |
| CN-1259162-A | Method for surface pretreatment before formation of photocatalytic hydrophilic film, and detergent and undercoat composition for use in the same | TOTO LTD (JP) | 2000-07-05 | — | — | CN | disclosed |