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 SCHEMBL27709309 | 1.00 | TSHR (0.89) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL9064629 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL9212693 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL3932080 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL912228 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| SCHEMBL2243698 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL338461 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| SCHEMBL132448 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Water SCHEMBL28988244 | 0.97 | TSHR (0.94) | TSHRSMN1; SMN2POLBCYP2D6HTR6 | |
| Hydrogen Peroxide SCHEMBL28250789 | 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 5 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-110607040-A | High-strength environment-friendly recycled plastic particles | 界首市圣通无纺布有限公司 | 2019-12-24 | — | — | CN | disclosed |
| CN-103562201-B | Substituted benzazepines as modulators of TOLL-like receptors | 帆德制药股份有限公司 | 2016-10-19 | — | — | CN | disclosed |
| CN-105669552-A | Substituted benzoazepines as TOLL-like receptor modulators | 文蒂雷克斯药品公司 | 2016-06-15 | — | — | CN | disclosed |
| CN-102781933-B | Substituted benzazepines as modulators of TOLL-like receptors | VENTIRX PHARMACEUTICALS, INC. (US) | 2016-01-20 | — | — | CN | disclosed |
| CN-102781933-A | Substituted benzazepines as modulators of TOLL-like receptors | VENTIRX PHARMACEUTICALS INC | 2012-11-14 | — | — | CN | disclosed |