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 15)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | THRB known ✓ | P10828 | 1/20 | 0.58 |
| ▸ | PDE4D known ✓ | Q08499 | 1/20 | 0.46 |
| ▸ | PDE3A known ✓ | Q14432 | 1/20 | 0.46 |
| ▸ | LMNA | P02545 | 1/20 | 0.58 |
| ▸ | MTOR | P42345 | 1/20 | 0.58 |
| ▸ | MDM2 | Q00987 | 1/20 | 0.58 |
| ▸ | NCOA1 | Q15788 | 1/20 | 0.58 |
| ▸ | NCOA3 | Q9Y6Q9 | 1/20 | 0.58 |
| ▸ | NT5E | P21589 | 1/20 | 0.48 |
| ▸ | SLC29A1 | Q99808 | 1/20 | 0.46 |
| ▸ | L3MBTL1 | Q9Y468 | 1/20 | 0.43 |
| ▸ | ST6GAL1 | P15907 | 1/20 | 0.42 |
| ▸ | TSHR | P16473 | 1/20 | 0.42 |
| ▸ | GLA | P06280 | 1/20 | 0.42 |
| ▸ | P2RY2 | P41231 | 1/20 | 0.42 |
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 SCHEMBL9027861 | 1.00 | LMNA (0.58) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL3662232 | 0.99 | LMNA (0.59) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL3662233 | 0.99 | LMNA (0.59) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL3867213 | 0.99 | LMNA (0.59) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL27267985 | 0.88 | LMNA (0.60) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL3266289 | 0.86 | LMNA (0.64) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL4466593 | 0.84 | LMNA (0.56) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL783912 | 0.84 | LMNA (0.56) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL783913 | 0.84 | LMNA (0.56) | LMNATHRBMTORMDM2NCOA1 | |
| SCHEMBL4466599 | 0.84 | LMNA (0.56) | LMNATHRBMTORMDM2NCOA1 |
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 |
|---|---|---|---|---|---|---|---|
| EP-0738273-A1 | MONOHYDRATE OF (E)-2'-DEOXY-2'-(FLUOROMETHYLENE)CYTIDINE | MERRELL PHARMACEUTICALS INC. (US) | 1996-10-23 | — | — | EP | disclosed |
| WO-1995018815-A1 | MONOHYDRATE OF (E)-2'-DEOXY-2'-(FLUOROMETHYLENE)CYTIDINE | MERRELL PHARMACEUTICALS INC. (US) | 1995-07-13 | — | — | WO | disclosed |