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 13)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.56 |
| ▸ | ABCC9 known ✓ | O60706 | 1/20 | 0.52 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.65 |
| ▸ | KCNE1 | P15382 | 4/20 | 0.56 |
| ▸ | KCNQ1 | P51787 | 4/20 | 0.56 |
| ▸ | CYP3A4 | P08684 | 2/20 | 0.56 |
| ▸ | CYP1A2 | P05177 | 1/20 | 0.56 |
| ▸ | CYP2D6 | P10635 | 1/20 | 0.56 |
| ▸ | CYP2C19 | P33261 | 1/20 | 0.56 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.56 |
| ▸ | KCND3 | Q9UK17 | 1/20 | 0.56 |
| ▸ | ABCB1 | P08183 | 13/20 | 0.55 |
| ▸ | ALOX15 | P16050 | 1/20 | 0.54 |
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 SCHEMBL9397823 | 1.00 | KDM4E (0.65) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9813968 | 1.00 | KDM4E (0.65) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9813974 | 1.00 | KDM4E (0.65) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9813978 | 1.00 | KDM4E (0.65) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| Water SCHEMBL9550582 | 1.00 | KDM4E (0.65) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9398721 | 0.90 | KDM4E (0.72) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9397668 | 0.90 | KDM4E (0.72) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9398511 | 0.90 | KDM4E (0.72) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9397742 | 0.87 | KDM4E (0.64) | KDM4EKCNE1KCNQ1CYP3A4MEN1 | |
| SCHEMBL9397728 | 0.87 | KDM4E (0.64) | KDM4EKCNE1KCNQ1CYP3A4MEN1 |
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 |
|---|---|---|---|---|---|---|---|
| US-5318969-A | Hypotensive, vasodilating action and muscle relaxants | YOSHITOMI PHARMACEUTICAL INDUSTRIES, LTD. (JP) | 1994-06-07 | — | — | US | disclosed |
| EP-0339562-B1 | BENZOPYRAN COMPOUND AND ITS PHARMACEUTICAL USE | YOSHITOMI PHARMACEUTICAL INDUSTRIES, LTD. (JP) | 1993-09-15 | — | — | EP | disclosed |
| US-5143936-A | Benzopyran compound and its pharmaceutical use | YOSHITOMI PHARMACEUTICAL INDUSTRIES, LTD. (JP) | 1992-09-01 | — | — | US | disclosed |
| EP-0339562-A1 | Benzopyran compound and its pharmaceutical use | YOSHITOMI PHARMACEUTICAL INDUSTRIES, LTD. (JP) | 1989-11-02 | — | — | EP | disclosed |