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 | 3/20 | 0.72 |
| ▸ | PDE4D known ✓ | Q08499 | 3/20 | 0.72 |
| ▸ | ADORA3 known ✓ | P0DMS8 | 2/20 | 0.72 |
| ▸ | AGTR1 known ✓ | P30556 | 2/20 | 0.72 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.72 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.72 |
| ▸ | SLC6A2 known ✓ | P23975 | 1/20 | 0.72 |
| ▸ | ADRA1A known ✓ | P35348 | 1/20 | 0.72 |
| ▸ | SLC6A3 known ✓ | Q01959 | 1/20 | 0.72 |
| ▸ | CACNA1F known ✓ | O60840 | 2/20 | 0.49 |
| ▸ | CACNA1D known ✓ | Q01668 | 2/20 | 0.49 |
| ▸ | CACNA1S known ✓ | Q13698 | 2/20 | 0.49 |
| ▸ | CACNA1C known ✓ | Q13936 | 2/20 | 0.49 |
| ▸ | CACNA1B known ✓ | Q00975 | 2/20 | 0.41 |
| ▸ | ACHE known ✓ | P22303 | 3/20 | 0.39 |
| ▸ | PDE4B known ✓ | Q07343 | 1/20 | 0.38 |
| ▸ | PTGS2 known ✓ | P35354 | 1/20 | 0.37 |
| ▸ | SCN5A known ✓ | Q14524 | 1/20 | 0.37 |
| ▸ | OPRM1 known ✓ | P35372 | 1/20 | 0.36 |
| ▸ | OPRD1 known ✓ | P41143 | 1/20 | 0.36 |
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 SCHEMBL7274859 | 0.86 | PDE4D (0.73) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL27962226 | 0.85 | ADORA3 (0.98) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL27968844 | 0.85 | ADORA3 (0.98) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL4160407 | 0.85 | ADORA3 (0.98) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL4171605 | 0.84 | ADORA3 (0.97) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL4160404 | 0.84 | ADORA3 (0.97) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL3092194 | 0.84 | ADORA3 (1.00) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL49021 | 0.84 | ADORA3 (1.00) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL29349688 | 0.84 | ADORA3 (1.00) | MEN1KMT2APDE4DNR1I2ADORA3 | |
| Azelnidipine SCHEMBL3098831 | 0.84 | ADORA3 (1.00) | MEN1KMT2APDE4DNR1I2ADORA3 |
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-0529702-B1 | Dihydropyridine derivatives, their preparation and their use | SANKYO CO (JP) | 1996-12-11 | — | — | EP | disclosed |
| EP-0529702-A1 | Dihydropyridine derivatives, their preparation and their use | Sankyo Company Limited (JP) | 1993-03-03 | — | — | EP | disclosed |
| US-4772596-A | CALCIUM BLOCKERS | SANKYO COMPANY LIMITED (JP) | 1988-09-20 | — | — | US | disclosed |
| EP-0266922-A1 | Dihydropyridine derivatives, their preparation and their use | Sankyo Company Limited (JP) | 1988-05-11 | — | — | EP | disclosed |