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 | |
|---|---|---|---|---|
| ▸ | CA2 known ✓ | P00918 | 3/20 | 0.43 |
| ▸ | CA12 known ✓ | O43570 | 1/20 | 0.43 |
| ▸ | CA1 known ✓ | P00915 | 2/20 | 0.39 |
| ▸ | TSHR | P16473 | 1/20 | 0.48 |
| ▸ | CYP2A6 | P11509 | 2/20 | 0.43 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.43 |
| ▸ | CA3 | P07451 | 1/20 | 0.43 |
| ▸ | CA6 | P23280 | 1/20 | 0.43 |
| ▸ | CA9 | Q16790 | 1/20 | 0.43 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.43 |
| ▸ | HDAC8 | Q9BY41 | 1/20 | 0.40 |
| ▸ | LOXL2 | Q9Y4K0 | 2/20 | 0.39 |
| ▸ | MMP3 | P08254 | 1/20 | 0.39 |
| ▸ | ENPP2 | Q13822 | 1/20 | 0.39 |
| ▸ | MAOA | P21397 | 3/20 | 0.36 |
| ▸ | MAOB | P27338 | 3/20 | 0.36 |
| ▸ | KIF11 | P52732 | 2/20 | 0.34 |
| ▸ | NOS3 | P29474 | 1/20 | 0.33 |
| ▸ | NOS1 | P29475 | 1/20 | 0.33 |
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 SCHEMBL28104447 | 0.94 | — | — | |
| SCHEMBL2015 | 0.94 | — | — | |
| SCHEMBL28210590 | 0.91 | — | — | |
| Hydrochloric Acid SCHEMBL27915667 | 0.91 | TSHR (0.50) | TSHRCA2CYP2A6ALDH1A1CA12 | |
| SCHEMBL28182981 | 0.91 | — | — | |
| SCHEMBL27481862 | 0.91 | — | — | |
| Ammonia Solution, Strong SCHEMBL28112429 | 0.91 | — | — | |
| Hydrochloric Acid SCHEMBL28028825 | 0.91 | — | — | |
| SCHEMBL27904695 | 0.86 | TSHR (0.46) | TSHRCA2CYP2A6ALDH1A1CA12 | |
| SCHEMBL8035563 | 0.83 | TSHR (0.57) | TSHRCA2CYP2A6ALDH1A1CA12 |
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 1 patent. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-107619381-A | The synthetic method of the biphenyl nitrile of 4 hydroxyl 4 ' | 西安淳甄新材料有限公司 | 2018-01-23 | — | — | CN | claimed |