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 | 0.94 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.94 |
| ▸ | POLB | P06746 | 1/20 | 0.60 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.60 |
| ▸ | HTR6 | P50406 | 1/20 | 0.55 |
| ▸ | LMNA | P02545 | 1/20 | 0.55 |
| ▸ | ALDH1A1 | P00352 | 4/20 | 0.52 |
| ▸ | NT5E | P21589 | 1/20 | 0.52 |
| ▸ | TDP1 | Q9NUW8 | 3/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.50 |
| ▸ | CA1 | P00915 | 2/20 | 0.50 |
| ▸ | CA2 | P00918 | 2/20 | 0.50 |
| ▸ | CA12 | O43570 | 1/20 | 0.50 |
| ▸ | CA3 | P07451 | 1/20 | 0.50 |
| ▸ | CA4 | P22748 | 1/20 | 0.50 |
| ▸ | CA6 | P23280 | 1/20 | 0.50 |
| ▸ | CA5A | P35218 | 1/20 | 0.50 |
| ▸ | CA7 | P43166 | 1/20 | 0.50 |
| ▸ | PLA2G7 | Q13093 | 1/20 | 0.50 |
| ▸ | CA9 | Q16790 | 1/20 | 0.50 |
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 SCHEMBL912228 | 1.00 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL338461 | 1.00 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL3932080 | 1.00 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL28988244 | 1.00 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL9064629 | 1.00 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL28897252 | 0.97 | TSHR (0.89) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL22581616 | 0.97 | TSHR (0.89) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL22581637 | 0.97 | TSHR (0.89) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL2863471 | 0.97 | TSHR (0.89) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL28907958 | 0.97 | TSHR (0.89) | 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-113260355-A | Tablet and preparation method thereof | 保宁制药株式会社 | 2021-08-13 | — | — | CN | disclosed |
| WO-2020141825-A1 | TABLET AND METHOD OF PREPARING SAME | 보령제약 주식회사 | 2020-07-09 | — | — | WO | disclosed |
| EP-0292840-B1 | Cyclic amine derivatives, medicaments containing these compounds and procedure for their preparation | THOMAE GMBH DR K (DE) | 1995-08-09 | — | — | EP | disclosed |
| US-5175157-A | Cardiovascular disorders | BOEHRINGER INGELHEIM GMBH (DE) | 1992-12-29 | — | — | US | disclosed |