Known targets — ChEMBL curated mechanism
ABCC9ABL1ACEACHEACVR1ADORA1ADORA2AADORA2BADORA3ADRA1AADRA1BADRA1DADRA2AADRA2BADRA2CADRB1ADRB2ADRB3AGTR1ALOX5ATP4AATP4BBCRBTKCACNA1ACACNA1BCACNA1CCACNA1DCACNA1ECACNA1FCACNA1GCACNA1HCACNA1ICACNA1SCACNA2D1CACNA2D2CACNA2D3CACNA2D4CACNB1CACNB2CACNB3CACNB4CACNG1CACNG2CACNG3CACNG4CACNG5CACNG6CACNG7CACNG8CALCRLCFBCHRM1CHRM2CHRM3CHRM4CHRM5CHRNA1CHRNB1CHRNDCHRNECHRNGCRBNCUL4ACXCR1CXCR2DDB1DDCDHFRDPP4DRD2DRD3DRD4EGFRERBB2ERBB4ESR1ESR2FDPSFKBP1AFLT1FLT3FLT4GARTGHSRGRIA1GRIA2GRIA3GRIA4GRIK1GRIK2GRIK3GRIK4GRIK5GRIN2AGSK3AGSK3BHDAC1HDAC10HDAC11HDAC2HDAC3HDAC4HDAC5HDAC6HDAC7HDAC8HDAC9HRH1HTR1AHTR1BHTR1DHTR1EHTR1FHTR2AHTR2BHTR2CHTR3AHTR3BHTR3CHTR3DHTR3EHTR4HTR5AHTR6HTR7IDH1IDH2IMPA1ITGA2BITGB3JAK1JAK2JAK3KCNJ11KCNK3KCNK9KDRKITMEN1METMMP1MMP13MMP7MMP8NANOD2NS5bODC1OPG057OPRD1OPRK1OPRM1PPARP1PARP2PDE3APDE3BPDE4APDE4BPDE4CPDE4DPDGFRBPIK3CAPIK3CBPIK3CDPIK3CGPIK3R1PIK3R2PIK3R3PIK3R5PKLRPPARDPPATPTGS1PTGS2RBX1ROCK1ROCK2RRM1RRM2RRM2BSCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASCNN1ASCNN1BSCNN1GSIGMAR1SLC10A2SLC5A2SLC6A2SLC6A3SLC6A4SLC9A3SYKTACR1THRATHRBTOP1TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYK2TYMSVDRampCblablaT-3blaT-4blaT-5blaT-6blaUOE-1dacAdacBdacCfolAfolPftsIgyrAgyrBileSmecAmrcAmrcBmrdAparCparEpbp2pbp4pbpApbpFrplArplBrplCrplDrplErplFrplIrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmE2rpmFrpmGrpmG1rpmG2rpmG3rpmHrpmIrpmJrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUthyAykgMykgO
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 | |
|---|---|---|---|---|
| Bromide SCHEMBL29180858 | 0.86 | — | — | |
| Hydrochloric Acid SCHEMBL28213264 | 0.86 | — | — | |
| Ethyne SCHEMBL4188550 | 0.80 | — | — | |
| SCHEMBL1960917 | 0.76 | — | — | |
| Hydrochloric Acid SCHEMBL30532237 | 0.72 | — | — | |
| Water SCHEMBL27963348 | 0.68 | — | — | |
| Water SCHEMBL27742200 | 0.68 | — | — | |
| Ethane SCHEMBL27827449 | 0.62 | — | — | |
| Methyl Alcohol SCHEMBL26905944 | 0.57 | — | — | |
| Fluoromethane SCHEMBL28316957 | 0.57 | — | — |
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 64 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| WO-2023082052-A1 | CYCLIC 2-AMINOPYRIMIDINE COMPOUND AND APPLICATION THEREOF | 暨南大学 | 2023-05-19 | — | — | WO | disclosed |
| WO-2023078127-A1 | MACROCYCLIC SULFONAMIDE COMPOUND, PREPARATION METHOD THEREFOR, AND MEDICAL USE THEREOF | 中国药科大学 | 2023-05-11 | — | — | WO | disclosed |
| US-20230000871-A1 | GEM-DISUBSTITUTED HETEROCYCLIC COMPOUNDS AND THEIR USE AS IDH INHIBITORS | NERVIANO MEDICAL SCIENCES S.R.L. (IT) | 2023-01-05 | — | — | US | disclosed |
| CN-115038700-A | Gem disubstituted heterocyclic compounds and their use as IDH inhibitors | 内尔维亚诺医疗科学公司 | 2022-09-09 | — | — | CN | disclosed |
| CN-111630058-B | Glucopyranosyl derivative and use thereof | 广东东阳光药业有限公司 | 2022-02-15 | — | — | CN | disclosed |
| WO-2021213287-A1 | USE OF IRAK4 INHIBITOR IN TREATMENT OF ACUTE LUNG INJURY ALI/ARDS | 上海领泰生物医药科技有限公司 (CN) | 2021-10-28 | — | — | WO | disclosed |
| CN-107709301-B | Pyrazole derivative or pharmacologically acceptable salt thereof | 橘生药品工业株式会社 | 2021-06-22 | — | — | CN | disclosed |
| WO-2021073600-A1 | CRYSTAL FORM OF LRRK2 INHIBITOR AND PREPARATION METHOD THEREFOR | 贵州伊诺其尼科技有限公司 | 2021-04-22 | — | — | WO | disclosed |
| CN-111630058-A | Glucopyranosyl derivative and use thereof | 广东东阳光药业有限公司 | 2020-09-04 | — | — | CN | disclosed |
| EP-3287454-B1 | HETEROCYCLIC COMPOUND | TAKEDA PHARMACEUTICALS CO (JP) | 2020-09-02 | — | — | EP | disclosed |
| EP-0187390-B1 | NOVEL ALLYLIC AMINES | MERRELL DOW PHARMACEUTICALS INC. (US) | 1990-08-08 | — | — | EP | disclosed |
| EP-0186915-B1 | NOVEL ALLYLIC AMINES | MERRELL DOW PHARMACEUTICALS INC. (US) | 1990-08-08 | — | — | EP | disclosed |
| US-4847390-A | CHEMICAL INTERMEDIATE FOR ARTIFICIAL SWEETENER | KYOWA HAKKO KOGYO CO., LTD. (JP) | 1989-07-11 | — | — | US | disclosed |
| US-4795831-A | Cyclopentane derivatives | KYOWA HAKKO KOGYO CO., LTD. (JP) | 1989-01-03 | — | — | US | disclosed |
| US-4788301-A | HYPOTENSIVE AGENTS, THIOPHENE CONTAINING | MERRELL DOW PHARMACEUTICALS INC. (US) | 1988-11-29 | — | — | US | disclosed |
| US-4716241-A | Cyclopentane derivatives | KYOWA HAKKO KOGYO CO., LTD. (JP) | 1987-12-29 | — | — | US | disclosed |
| US-4703058-A | β-methylene furanethanamines and use as anti-hypertensive agents | MERRELL DOW PHARMACEUTICALS INC. (US) | 1987-10-27 | — | — | US | disclosed |
| EP-0196461-A2 | Cyclopentane derivatives | KYOWA HAKKO KOGYO CO., LTD. (JP) | 1986-10-08 | — | — | EP | disclosed |
| EP-0187390-A2 | Novel allylic amines | MERRELL DOW PHARMACEUTICALS INC. (US) | 1986-07-16 | — | — | EP | disclosed |
| EP-0186915-A2 | Novel allylic amines | MERRELL DOW PHARMACEUTICALS INC. (US) | 1986-07-09 | — | — | EP | disclosed |