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 20)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | ACHE known ✓ | P22303 | 14/20 | 0.65 |
| ▸ | GRIN2A known ✓ | Q12879 | 8/20 | 0.53 |
| ▸ | CACNB4 known ✓ | O00305 | 2/20 | 0.44 |
| ▸ | CACNA1A known ✓ | O00555 | 2/20 | 0.44 |
| ▸ | CACNA1G known ✓ | O43497 | 2/20 | 0.44 |
| ▸ | CACNG3 known ✓ | O60359 | 2/20 | 0.44 |
| ▸ | CACNA1F known ✓ | O60840 | 2/20 | 0.44 |
| ▸ | CACNA1H known ✓ | O95180 | 2/20 | 0.44 |
| ▸ | CACNB3 known ✓ | P54284 | 2/20 | 0.44 |
| ▸ | CACNA2D1 known ✓ | P54289 | 2/20 | 0.44 |
| ▸ | CACNG7 known ✓ | P62955 | 2/20 | 0.44 |
| ▸ | CACNA1B known ✓ | Q00975 | 2/20 | 0.44 |
| ▸ | CACNA1D known ✓ | Q01668 | 2/20 | 0.44 |
| ▸ | CACNB1 known ✓ | Q02641 | 2/20 | 0.44 |
| ▸ | CACNG1 known ✓ | Q06432 | 2/20 | 0.44 |
| ▸ | CACNB2 known ✓ | Q08289 | 2/20 | 0.44 |
| ▸ | CACNA1S known ✓ | Q13698 | 2/20 | 0.44 |
| ▸ | CACNA1C known ✓ | Q13936 | 2/20 | 0.44 |
| ▸ | CACNA1E known ✓ | Q15878 | 2/20 | 0.44 |
| ▸ | CACNA2D4 known ✓ | Q7Z3S7 | 2/20 | 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 | |
|---|---|---|---|---|
| SCHEMBL9739247 | 0.99 | ACHE (0.67) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| Water SCHEMBL9830096 | 0.89 | ACHE (0.65) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| Water SCHEMBL9039788 | 0.87 | ACHE (0.59) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| SCHEMBL9738826 | 0.85 | ACHE (0.60) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| Water SCHEMBL9043013 | 0.81 | ACHE (0.57) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| SCHEMBL9738570 | 0.80 | ACHE (0.58) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| SCHEMBL9039832 | 0.80 | ACHE (1.00) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| SCHEMBL9870090 | 0.80 | ACHE (0.61) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| SCHEMBL9870494 | 0.79 | ACHE (0.60) | ACHEBCHEGRIN1GRIN2ACACNB4 | |
| SCHEMBL9042257 | 0.75 | ACHE (0.64) | ACHEBCHEGRIN1GRIN2ACACNB4 |
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 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| EP-0430114-B1 | Hexahydro-1H-quino[4,3,2-ef][1,4]benzoxazepines and related compounds, a process and intermediates for their preparation and their use as medicaments | HOECHST ROUSSEL PHARMA (US) | 1996-02-07 | — | — | EP | disclosed |
| US-5112829-A | Intermediates for Cognition Activators | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1992-05-12 | — | — | US | disclosed |
| EP-0430114-A2 | Hexahydro-1H-quino[4,3,2-ef][1,4]benzoxazepines and related compounds, a process and intermediates for their preparation and their use as medicaments | HOECHST-ROUSSEL PHARMACEUTICALS INCORPORATED (US) | 1991-06-05 | — | — | EP | disclosed |
| US-4994452-A | Memory disfunction | HOECHST-ROUSSEL PHARMACEUTICALS INC. (US) | 1991-02-19 | — | — | US | disclosed |