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 17)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | PARP1 known ✓ | P09874 | 3/20 | 0.33 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.47 |
| ▸ | LMNA | P02545 | 1/20 | 0.47 |
| ▸ | POLB | P06746 | 1/20 | 0.47 |
| ▸ | MAPT | P10636 | 1/20 | 0.47 |
| ▸ | KDM4E | B2RXH2 | 1/20 | 0.41 |
| ▸ | BCKDK | O14874 | 1/20 | 0.39 |
| ▸ | DAO | P14920 | 1/20 | 0.39 |
| ▸ | MPI | P34949 | 2/20 | 0.36 |
| ▸ | G6PD | P11413 | 1/20 | 0.35 |
| ▸ | PHOSPHO1 | Q8TCT1 | 1/20 | 0.35 |
| ▸ | PGR | P06401 | 1/20 | 0.35 |
| ▸ | AR | P10275 | 1/20 | 0.35 |
| ▸ | MIF | P14174 | 2/20 | 0.34 |
| ▸ | FEN1 | P39748 | 1/20 | 0.33 |
| ▸ | KAT2B | Q92831 | 1/20 | 0.33 |
| ▸ | RAB9A | P51151 | 1/20 | 0.33 |
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 | |
|---|---|---|---|---|
| SCHEMBL9404620 | 0.85 | KDM4E (0.42) | ALDH1A1LMNAPOLBMAPTKDM4E | |
| SCHEMBL9404623 | 0.79 | GRIN2D (0.42) | ALDH1A1LMNAPOLBMAPTKDM4E | |
| SCHEMBL9404662 | 0.75 | PARP15 (0.50) | ALDH1A1LMNAMAPTKDM4EMPI | |
| SCHEMBL1908070 | 0.74 | MAPT (0.46) | ALDH1A1LMNAMAPTKDM4EPARP1 | |
| SCHEMBL9404636 | 0.73 | GRIN2D (0.32) | — | |
| SCHEMBL9404641 | 0.70 | PARP1 (0.44) | ALDH1A1MAPTDAOARPARP1 | |
| SCHEMBL31344216 | 0.69 | ALDH1A1 (0.52) | ALDH1A1LMNAPOLBMAPTKDM4E | |
| SCHEMBL4514959 | 0.69 | ALDH1A1 (0.52) | ALDH1A1LMNAPOLBMAPTKDM4E | |
| Hydrochloric Acid SCHEMBL9404635 | 0.69 | PARP1 (0.42) | ALDH1A1MAPTDAOARPARP1 | |
| SCHEMBL9404642 | 0.69 | PIM1 (0.41) | LMNAARMIF |
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 |
|---|---|---|---|---|---|---|---|
| EP-0526588-B1 | HETEROCYCLIC COMPOUNDS AND THEIR PREPARATION AND USE | NOVO NORDISK AS (DK) | 1994-03-09 | — | — | EP | disclosed |
| EP-0526588-A1 | HETEROCYCLIC COMPOUNDS AND THEIR PREPARATION AND USE. | NOVO NORDISK AS (DK) | 1993-02-10 | — | — | EP | disclosed |
| WO-1991016325-A1 | HETEROCYCLIC COMPOUNDS AND THEIR PREPARATION AND USE | NOVO NORDISK A/S (DK) | 1991-10-31 | — | — | WO | disclosed |