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 | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.39 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.37 |
| ▸ | ADRB2 known ✓ | P07550 | 3/20 | 0.37 |
| ▸ | SLC6A2 known ✓ | P23975 | 2/20 | 0.37 |
| ▸ | ADRB1 known ✓ | P08588 | 1/20 | 0.36 |
| ▸ | ADRA2A known ✓ | P08913 | 1/20 | 0.36 |
| ▸ | ADRA2B known ✓ | P18089 | 1/20 | 0.36 |
| ▸ | ADRA2C known ✓ | P18825 | 1/20 | 0.36 |
| ▸ | ADRA1D known ✓ | P25100 | 1/20 | 0.36 |
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.36 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.36 |
| ▸ | YARS1 | P54577 | 1/20 | 0.42 |
| ▸ | HSD17B10 | Q99714 | 4/20 | 0.39 |
| ▸ | TSHR | P16473 | 3/20 | 0.39 |
| ▸ | MAPT | P10636 | 4/20 | 0.37 |
| ▸ | SLC22A6 | Q4U2R8 | 1/20 | 0.37 |
| ▸ | SLC22A8 | Q8TCC7 | 1/20 | 0.37 |
| ▸ | SLC22A11 | Q9NSA0 | 1/20 | 0.37 |
| ▸ | TDP1 | Q9NUW8 | 5/20 | 0.37 |
| ▸ | KDM4E | B2RXH2 | 4/20 | 0.37 |
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 | |
|---|---|---|---|---|
| SCHEMBL10490774 | 0.99 | YARS1 (0.42) | YARS1HSD17B10TSHRTHRBMAPT | |
| SCHEMBL10817167 | 0.90 | TDP1 (0.40) | YARS1HSD17B10TSHRTHRBMAPT | |
| SCHEMBL11582652 | 0.89 | POLB (0.41) | YARS1HSD17B10TSHRTHRBMAPT | |
| SCHEMBL10770220 | 0.89 | MAPT (0.36) | YARS1HSD17B10TSHRTHRBMAPT | |
| SCHEMBL10404206 | 0.89 | MAPT (0.36) | YARS1HSD17B10TSHRTHRBMAPT | |
| SCHEMBL9567734 | 0.86 | MAPT (0.46) | YARS1HSD17B10TSHRTHRBMAPT | |
| SCHEMBL11431737 | 0.86 | MAPT (0.46) | YARS1HSD17B10TSHRTHRBMAPT | |
| SCHEMBL9327248 | 0.86 | MAPT (0.46) | YARS1HSD17B10TSHRTHRBMAPT | |
| Water SCHEMBL8600954 | 0.85 | ATM (0.42) | HSD17B10TSHRTHRBMAPTPDE3A | |
| SCHEMBL7828421 | 0.83 | ATM (0.42) | HSD17B10TSHRTHRBMAPTPDE3A |
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 2 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-4835150-A | ANTIBIOTICS | BEECHAM GROUP P.L.C. (GB) | 1989-05-30 | — | — | US | disclosed |
| EP-0219926-A2 | Cephalosporins, processes for their preparation and pharmaceutical compositions containing them | BEECHAM GROUP PLC (GB) | 1987-04-29 | — | — | EP | disclosed |