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 | |
|---|---|---|---|---|
| ▸ | DRD3 known ✓ | P35462 | 1/20 | 0.55 |
| ▸ | DPP4 known ✓ | P27487 | 1/20 | 0.50 |
| ▸ | MEN1 known ✓ | O00255 | 1/20 | 0.43 |
| ▸ | LMNA | P02545 | 3/20 | 0.55 |
| ▸ | PI4KA | P42356 | 2/20 | 0.55 |
| ▸ | PI4K2B | Q8TCG2 | 2/20 | 0.55 |
| ▸ | PI4K2A | Q9BTU6 | 2/20 | 0.55 |
| ▸ | PI4KB | Q9UBF8 | 2/20 | 0.55 |
| ▸ | LRRK2 | Q5S007 | 2/20 | 0.55 |
| ▸ | XDH | P47989 | 1/20 | 0.55 |
| ▸ | G6PD | P11413 | 1/20 | 0.53 |
| ▸ | PDPK1 | O15530 | 2/20 | 0.50 |
| ▸ | TP53 | P04637 | 2/20 | 0.50 |
| ▸ | HSD17B10 | Q99714 | 2/20 | 0.50 |
| ▸ | CHEK1 | O14757 | 1/20 | 0.50 |
| ▸ | AURKA | O14965 | 1/20 | 0.50 |
| ▸ | CHEK2 | O96017 | 1/20 | 0.50 |
| ▸ | HSP90AA1 | P07900 | 1/20 | 0.50 |
| ▸ | HSP90AB1 | P08238 | 1/20 | 0.50 |
| ▸ | PRKACA | P17612 | 1/20 | 0.50 |
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 | |
|---|---|---|---|---|
| SCHEMBL29559610 | 0.98 | LMNA (0.57) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| SCHEMBL9082 | 0.98 | LMNA (0.57) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| SCHEMBL9798930 | 0.96 | LMNA (0.55) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| Hydrochloric Acid SCHEMBL11162217 | 0.96 | PI4KA (0.59) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| SCHEMBL8716028 | 0.96 | LMNA (0.55) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| SCHEMBL30834859 | 0.96 | LMNA (0.55) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| Iodomethane SCHEMBL27477608 | 0.92 | LRRK2 (0.52) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| Acetonitrile SCHEMBL27657503 | 0.91 | TP53 (0.47) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| Hypoxanthine SCHEMBL11439075 | 0.88 | ALDH1A1 (0.67) | LMNAPI4KAPI4K2BPI4K2API4KB | |
| SCHEMBL27527190 | 0.88 | LRRK2 (0.49) | LMNAPI4KAPI4K2BPI4K2API4KB |
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 |
|---|---|---|---|---|---|---|---|
| CN-105934438-A | Nucleotides for the treatment of liver cancer | 艾登尼克斯药业有限公司 | 2016-09-07 | — | — | CN | disclosed |
| CN-100503628-C | Modified fluorinated nucleoside analogues | PHARMASSET LTD (US) | 2009-06-24 | — | — | CN | disclosed |