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.
Predicted protein targets (top 10)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.44 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.44 |
| ▸ | GAA | P10253 | 1/20 | 0.97 |
| ▸ | NPY5R | Q15761 | 11/20 | 0.58 |
| ▸ | AOC3 | Q16853 | 1/20 | 0.56 |
| ▸ | KDM4E | B2RXH2 | 2/20 | 0.54 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.54 |
| ▸ | NPY2R | P49146 | 1/20 | 0.49 |
| ▸ | LMNA | P02545 | 1/20 | 0.44 |
| ▸ | HIF1A | Q16665 | 1/20 | 0.44 |
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 SCHEMBL3312040 | 1.00 | GAA (0.97) | GAANPY5RAOC3KDM4EALDH1A1 | |
| Water SCHEMBL864746 | 1.00 | GAA (0.97) | GAANPY5RAOC3KDM4EALDH1A1 | |
| Water SCHEMBL3312041 | 1.00 | GAA (0.97) | GAANPY5RAOC3KDM4EALDH1A1 | |
| Water SCHEMBL864745 | 1.00 | GAA (0.97) | GAANPY5RAOC3KDM4EALDH1A1 | |
| SCHEMBL8285851 | 0.98 | GAA (1.00) | GAANPY5RAOC3KDM4EALDH1A1 | |
| SCHEMBL879389 | 0.98 | GAA (1.00) | GAANPY5RAOC3KDM4EALDH1A1 | |
| SCHEMBL8561317 | 0.98 | GAA (1.00) | GAANPY5RAOC3KDM4EALDH1A1 | |
| SCHEMBL25409408 | 0.88 | GAA (0.80) | GAANPY5RAOC3KDM4EALDH1A1 | |
| SCHEMBL4992458 | 0.88 | GAA (0.80) | GAANPY5RAOC3KDM4EALDH1A1 | |
| SCHEMBL5804993 | 0.88 | GAA (0.80) | GAANPY5RAOC3KDM4EALDH1A1 |
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 3 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-6329542-B1 | GLYCINAMIDE DERIVATIVE IS REACTED WITH DIOXOLANE COMPOUND, TREATING INTERMEDIATE WITH WATER AND REFLUXING TO GIVE DIOXOLANE PENTANOIC ACID COMPOUND WHICH IS TREATED TO EXCHANGE THE DIOXOLANE ACETAL WITH A DIMETHOXY ACETAL, ESTERIFICATION | BRISTOL-MYERS SQUIBB CO. | 2001-12-11 | — | — | US | disclosed |
| US-6248882-B1 | VIA DIOXOLANE INTERMEDIATES | BRISTOL-MYERS SQUIBB CO. | 2001-06-19 | — | — | US | disclosed |
| US-6166227-A | Preparation of (S)-2-amino-6, 6-dimethoxyhexanoic acid methyl ester via novel dioxolanes | BRISTOL-MYERS SQUIBB CO. (US) | 2000-12-26 | — | — | US | disclosed |