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 | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 2/20 | 0.52 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.64 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.64 |
| ▸ | INPP5D | Q92835 | 1/20 | 0.62 |
| ▸ | NPC1L1 | Q9UHC9 | 3/20 | 0.57 |
| ▸ | CDC25A | P30304 | 3/20 | 0.56 |
| ▸ | CDC25B | P30305 | 1/20 | 0.55 |
| ▸ | POLA1 | P09884 | 1/20 | 0.55 |
| ▸ | OSBP | P22059 | 1/20 | 0.53 |
| ▸ | OSBP2 | Q969R2 | 1/20 | 0.53 |
| ▸ | LMNA | P02545 | 3/20 | 0.52 |
| ▸ | USP2 | O75604 | 3/20 | 0.52 |
| ▸ | KMT2A | Q03164 | 2/20 | 0.52 |
| ▸ | TP53 | P04637 | 1/20 | 0.52 |
| ▸ | AKR1B10 | O60218 | 1/20 | 0.52 |
| ▸ | AKR1B1 | P15121 | 1/20 | 0.52 |
| ▸ | EFNA1 | P20827 | 1/20 | 0.52 |
| ▸ | EPHA2 | P29317 | 1/20 | 0.52 |
| ▸ | PSEN1 | P49768 | 1/20 | 0.52 |
| ▸ | PSEN2 | P49810 | 1/20 | 0.52 |
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 | |
|---|---|---|---|---|
| SCHEMBL3447573 | 0.99 | CYP2D6 (0.65) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| SCHEMBL28408 | 0.99 | CYP2D6 (0.65) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| SCHEMBL9224303 | 0.99 | CYP2D6 (0.65) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| SCHEMBL133952 | 0.99 | CYP2D6 (0.65) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| Methoxymethane SCHEMBL4786442 | 0.96 | CYP2D6 (0.61) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| Ether SCHEMBL4736865 | 0.93 | CYP2D6 (0.58) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| SCHEMBL4737679 | 0.93 | CYP2D6 (0.58) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| Epicoprosterol SCHEMBL6519923 | 0.92 | CYP2C19 (0.66) | CYP2D6CYP2C19INPP5DCDC25APOLA1 | |
| SCHEMBL4739574 | 0.92 | CYP2D6 (0.57) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A | |
| SCHEMBL734988 | 0.90 | CYP2D6 (0.53) | CYP2D6CYP2C19INPP5DNPC1L1CDC25A |
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 |
|---|---|---|---|---|---|---|---|
| WO-2008131192-A2 | CRYSTALLINE CHOLESTROL AND PREVENTION OF ATHEROSCLEROSIS | THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK (US) | 2008-10-30 | — | — | WO | disclosed |