Known targets — ChEMBL curated mechanism
ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO
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 12)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA2 known ✓ | P00918 | 1/20 | 0.40 |
| ▸ | PTGDR2 | Q9Y5Y4 | 12/20 | 0.46 |
| ▸ | PTGDR | Q13258 | 7/20 | 0.46 |
| ▸ | CA5A | P35218 | 1/20 | 0.44 |
| ▸ | LMNA | P02545 | 1/20 | 0.44 |
| ▸ | CHRM1 | P11229 | 1/20 | 0.41 |
| ▸ | GAA | P10253 | 2/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.40 |
| ▸ | TSHR | P16473 | 1/20 | 0.40 |
| ▸ | NFKB1 | P19838 | 1/20 | 0.40 |
| ▸ | TDP1 | Q9NUW8 | 1/20 | 0.40 |
| ▸ | CXCL8 | P10145 | 1/20 | 0.39 |
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 | |
|---|---|---|---|---|
| SCHEMBL586644 | 0.98 | PTGDR2 (0.48) | PTGDR2PTGDRCA5ALMNACHRM1 | |
| SCHEMBL4639157 | 0.96 | PTGDR2 (0.47) | PTGDR2PTGDRCA5ALMNACHRM1 | |
| SCHEMBL2066101 | 0.87 | PTGDR2 (0.45) | PTGDR2PTGDRCA5ALMNAGAA | |
| SCHEMBL2066559 | 0.87 | PTGDR2 (0.48) | PTGDR2PTGDRCA5ACHRM1GAA | |
| SCHEMBL883835 | 0.85 | PTGDR2 (0.46) | PTGDR2PTGDRCA5ALMNACHRM1 | |
| SCHEMBL883929 | 0.84 | EPAS1 (0.50) | PTGDR2PTGDRCA5A | |
| SCHEMBL2066841 | 0.84 | PTGDR2 (0.46) | PTGDR2PTGDRCA5ALMNA | |
| SCHEMBL2065275 | 0.84 | SCN9A (0.46) | PTGDR2PTGDRCA5ALMNAGAA | |
| SCHEMBL585526 | 0.84 | ALDH1A1 (0.43) | PTGDR2PTGDRLMNAALDH1A1CXCL8 | |
| SCHEMBL5112422 | 0.81 | PTGS2 (0.40) | PTGDR2LMNAALDH1A1 |
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-1937632-A1 | NOVEL COMPOUNDS | Astra Zeneca AB (SE) | 2008-07-02 | — | — | EP | disclosed |
| WO-2007039736-A1 | NOVEL COMPOUNDS | ASTRAZENECA AB (SE) | 2007-04-12 | — | — | WO | disclosed |