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 19)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | RARB | P10826 | 1/20 | 0.45 |
| ▸ | CSNK2A2 | P19784 | 1/20 | 0.43 |
| ▸ | CSNK2B | P67870 | 1/20 | 0.43 |
| ▸ | SRD5A2 | P31213 | 1/20 | 0.42 |
| ▸ | ADH5 | P11766 | 1/20 | 0.42 |
| ▸ | S1PR1 | P21453 | 2/20 | 0.42 |
| ▸ | AKR1C3 | P42330 | 4/20 | 0.41 |
| ▸ | AKR1C2 | P52895 | 4/20 | 0.41 |
| ▸ | RORC | P51449 | 1/20 | 0.38 |
| ▸ | P4HB | P07237 | 1/20 | 0.36 |
| ▸ | CYP2A6 | P11509 | 1/20 | 0.36 |
| ▸ | CYP2B6 | P20813 | 1/20 | 0.36 |
| ▸ | PTPRC | P08575 | 2/20 | 0.36 |
| ▸ | GRM2 | Q14416 | 1/20 | 0.35 |
| ▸ | TTR | P02766 | 1/20 | 0.35 |
| ▸ | KDM4C | Q9H3R0 | 1/20 | 0.35 |
| ▸ | RXRA | P19793 | 1/20 | 0.35 |
| ▸ | RXRB | P28702 | 1/20 | 0.35 |
| ▸ | RXRG | P48443 | 1/20 | 0.35 |
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 | |
|---|---|---|---|---|
| SCHEMBL2772657 | 0.97 | RARB (0.46) | RARBCSNK2A2CSNK2BSRD5A2ADH5 | |
| SCHEMBL2773806 | 0.96 | RARB (0.46) | RARBCSNK2A2CSNK2BSRD5A2ADH5 | |
| SCHEMBL2772008 | 0.82 | NOTUM (0.52) | S1PR1P4HBCYP2A6PTPRC | |
| SCHEMBL336261 | 0.82 | ADH5 (0.54) | RARBSRD5A2ADH5AKR1C3AKR1C2 | |
| Hydrochloric Acid SCHEMBL9229512 | 0.80 | ADH5 (0.52) | RARBSRD5A2ADH5AKR1C3AKR1C2 | |
| Hydrochloric Acid SCHEMBL7740677 | 0.80 | ADH5 (0.52) | RARBSRD5A2ADH5AKR1C3AKR1C2 | |
| SCHEMBL2771400 | 0.79 | ESR1 (0.50) | RARBCSNK2A2CSNK2BADH5CYP2A6 | |
| SCHEMBL319595 | 0.78 | GPBAR1 (0.49) | RARBSRD5A2ADH5S1PR1AKR1C3 | |
| SCHEMBL374174 | 0.75 | TAS2R14 (0.50) | RARBSRD5A2P4HBTTRRXRA | |
| SCHEMBL29528380 | 0.75 | TAS2R14 (0.50) | RARBSRD5A2P4HBTTRRXRA |
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-2193126-A1 | OXADIAZOLE DIARYL COMPOUNDS | Merck Serono S.A. (CH) | 2010-06-09 | — | — | EP | disclosed |
| WO-2009043890-A1 | OXADIAZOLE DIARYL COMPOUNDS | MERCK SERONO S.A. (CH) | 2009-04-09 | — | — | WO | disclosed |