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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | CA12 known ✓ | O43570 | 2/20 | 0.50 |
| ▸ | CA1 known ✓ | P00915 | 2/20 | 0.50 |
| ▸ | CA2 known ✓ | P00918 | 2/20 | 0.50 |
| ▸ | OPRM1 | P35372 | 3/20 | 0.52 |
| ▸ | CA9 | Q16790 | 2/20 | 0.50 |
| ▸ | OPRD1 | P41143 | 1/20 | 0.44 |
| ▸ | HTR2A | P28223 | 1/20 | 0.44 |
| ▸ | OPRL1 | P41146 | 3/20 | 0.41 |
| ▸ | MEN1 | O00255 | 2/20 | 0.40 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.40 |
| ▸ | NPC1 | O15118 | 1/20 | 0.40 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.40 |
| ▸ | RAB9A | P51151 | 1/20 | 0.40 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.40 |
| ▸ | TACR1 | P25103 | 1/20 | 0.38 |
| ▸ | CA7 | P43166 | 1/20 | 0.38 |
| ▸ | CA14 | Q9ULX7 | 1/20 | 0.38 |
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 | |
|---|---|---|---|---|
| SCHEMBL187469 | 0.96 | OPRM1 (0.55) | OPRM1CA12CA1CA2CA9 | |
| Hydrochloric Acid SCHEMBL315411 | 0.94 | OPRM1 (0.53) | OPRM1CA12CA1CA2CA9 | |
| Propylamine SCHEMBL7962629 | 0.84 | OPRM1 (0.46) | OPRM1CA12CA1CA2CA9 | |
| Trifluoroacetic Acid SCHEMBL30369525 | 0.82 | MEN1 (0.43) | OPRM1CA12CA1CA2CA9 | |
| Propionic Acid SCHEMBL6476615 | 0.82 | OPRM1 (0.49) | OPRM1CA12CA1CA2CA9 | |
| SCHEMBL432561 | 0.82 | OPRM1 (0.59) | OPRM1CA12CA1CA2CA9 | |
| Hydrochloric Acid SCHEMBL14343612 | 0.81 | OPRD1 (0.46) | OPRM1CA12CA1CA2CA9 | |
| Hydrochloric Acid SCHEMBL8846380 | 0.81 | AKR1C1 (0.50) | OPRM1CA12CA1CA2CA9 | |
| SCHEMBL872608 | 0.78 | OPRM1 (0.56) | OPRM1CA12CA1CA2CA9 | |
| SCHEMBL56575 | 0.78 | NPC1 (0.57) | OPRM1CA12CA1CA2CA9 |
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 |
|---|---|---|---|---|---|---|---|
| US-5756748-A | ALKYLATING 4-CYANO-4-PHENYLPIPERIDINE, PRECIPITATING AS HYDROCHLORIDE SALT, HYDROLYZING TO ACID, REACTING WITH OXALYL CHLORIDE OR THIONYL CHLORIDE AND ETHYLMETHYLAMINE TO FORM AMIDE | ASTRA AB (SE) | 1998-05-26 | — | — | US | disclosed |