Known targets — ChEMBL curated mechanism
ABL1ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB2AGTR1BCL2BCL2A1BCL2L1BCL2L10BCL2L2BCRBRAFCHRM1CHRNA10CHRNA9DRD1DRD2DRD3DRD4DRD5EGFRF2FLT1FLT4GCKGHSRGNRHRGRIN1GRIN2AGRIN2BGRIN2CGRIN2DGRIN3AGRIN3BHTR1AHTR1BHTR1DHTR2AHTR2CHTR3AIDH2KDRKITMAOBMCL1MTTPPP4HBPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PIKFYVEROCK1ROCK2SLC18A2SLC6A2SLC6A3SLC6A4TACR1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8gyrAgyrBparCparEpol
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 9)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PNP | P00491 | 2/20 | 0.46 |
| ▸ | HTT | P42858 | 1/20 | 0.40 |
| ▸ | SLC9A1 | P19634 | 2/20 | 0.32 |
| ▸ | FABP6 | P51161 | 1/20 | 0.32 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.31 |
| ▸ | CSNK2A2 | P19784 | 1/20 | 0.30 |
| ▸ | CSNK2B | P67870 | 1/20 | 0.30 |
| ▸ | CSNK2A1 | P68400 | 1/20 | 0.30 |
| ▸ | TYMS | P04818 | 1/20 | 0.30 |
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 SCHEMBL6854530 | 0.89 | PNP (0.46) | PNPHTTSLC9A1FABP6CYP1A2 | |
| Hydrochloric Acid SCHEMBL6852755 | 0.88 | HTT (0.46) | PNPHTTFABP6CYP1A2CSNK2A2 | |
| Water SCHEMBL6854528 | 0.76 | PNP (0.36) | PNPHTTFABP6CYP1A2 | |
| Hydrochloric Acid SCHEMBL6852761 | 0.75 | HTT (0.42) | PNPHTTFABP6CYP1A2CSNK2A2 | |
| Water SCHEMBL5534647 | 0.71 | HTT (0.80) | HTT | |
| SCHEMBL5533851 | 0.70 | HTT (0.82) | HTT | |
| SCHEMBL5924180 | 0.63 | CSNK2A2 (0.42) | FABP6CSNK2A2CSNK2BCSNK2A1 | |
| SCHEMBL6856394 | 0.62 | PLAU (0.49) | PNPHTTFABP6CYP1A2 | |
| Carbamic Acid SCHEMBL6315472 | 0.60 | PLAU (0.39) | FABP6TYMS | |
| SCHEMBL6856404 | 0.59 | FABP6 (0.47) | FABP6CYP1A2TYMS |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-1416931-A1 | INHIBITORS OF POLYQ-AGGREGATION | Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. (DE) | 2004-05-12 | — | — | EP | disclosed |
| WO-2003015772-A1 | INHIBITORS OF POLYQ-AGGREGATION | MAX-PLANCK-Gesellschaft zur Förderung der Wissenschaften e.V. (DE) | 2003-02-27 | — | — | WO | disclosed |