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.
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 SCHEMBL119 | 0.82 | — | — | |
| Water SCHEMBL1313632 | 0.82 | CA1 (0.33) | — | |
| Water SCHEMBL3835534 | 0.82 | — | — | |
| Water SCHEMBL8984178 | 0.82 | CA1 (0.33) | — | |
| Water SCHEMBL1333092 | 0.82 | — | — | |
| Water SCHEMBL430526 | 0.82 | — | — | |
| SCHEMBL3963319 | 0.82 | — | — | |
| Water SCHEMBL9003163 | 0.82 | CA1 (0.33) | — | |
| Water SCHEMBL9156696 | 0.82 | — | — | |
| Water SCHEMBL8055807 | 0.67 | — | — |
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 9 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| CN-112321622-A | Preparation method of N-aryl carbazole-3-boric acid | 沧州普瑞东方科技有限公司 | 2021-02-05 | — | — | CN | claimed |
| WO-2011141923-A2 | IMPROVED SYNTHESIS OF OPTICALLY PURE (S) - 3-CYANO-5-METHYL-HEXANOIC ACID ALKYL ESTER, AN INTERMEDIATE OF (S)- PREGABALIN | LUPIN LIMITED (IN) | 2011-11-17 | — | — | WO | claimed |
| CN-112321622-A | Preparation method of N-aryl carbazole-3-boric acid | 沧州普瑞东方科技有限公司 | 2021-02-05 | — | — | CN | disclosed |
| CN-107857743-B | Method for preparing roxatidine acetate hydrochloride and intermediate | 北京四环制药有限公司 | 2020-08-18 | — | — | CN | disclosed |
| WO-2019075976-A1 | METHOD FOR PREPARING ROXATIDINEACETATEHYDROCHLORIDE AND INTERMEDIATE THEREOF | 北京澳合药物研究院有限公司 | 2019-04-25 | — | — | WO | disclosed |
| CN-107857743-A | A kind of method for preparing hydrochloric acid roxatidine acetate and intermediate | 四环医药控股集团有限公司 | 2018-03-30 | — | — | CN | disclosed |
| WO-2011141923-A2 | IMPROVED SYNTHESIS OF OPTICALLY PURE (S) - 3-CYANO-5-METHYL-HEXANOIC ACID ALKYL ESTER, AN INTERMEDIATE OF (S)- PREGABALIN | LUPIN LIMITED (IN) | 2011-11-17 | — | — | WO | disclosed |
| EP-1034194-A1 | POLY(VINYLAMINE)-BASED SUPERABSORBENT GELS AND METHOD OF MANUFACTURING THE SAME | AMCOL INTERNATIONAL CORPORATION (US) | 2000-09-13 | — | — | EP | disclosed |
| WO-1999025745-A1 | POLY(VINYLAMINE)-BASED SUPERABSORBENT GELS AND METHOD OF MANUFACTURING THE SAME | AMCOL INTERNATIONAL CORPORATION (US) | 1999-05-27 | — | — | WO | disclosed |