Sugi Predict

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Water

Water

SCHEMBL11037762

C[N+](C)(CCO)CCO.O.[OH-]

nearest known ligand 0.61

Full drug profile on Sugi Atlas →

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)

geneUniProtsupporting neighboursconfidence
▸ MEN1 known ✓ O00255 1/20 0.50
▸ DNM1 Q05193 3/20 0.55
▸ LMNA P02545 1/20 0.50
▸ KMT2A Q03164 1/20 0.50
▸ CYP3A4 P08684 1/20 0.50
▸ SLC5A7 Q9GZV3 1/20 0.50
▸ PSMD14 O00487 1/20 0.35
▸ PLA2G1B P04054 1/20 0.35
▸ HSP90AA1 P07900 1/20 0.35
▸ MMP2 P08253 1/20 0.35
▸ ATG4B Q9Y4P1 1/20 0.35
▸ APAF1 O14727 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ GRK2 P25098 1/20 0.33
▸ DNMT1 P26358 1/20 0.33
▸ PTPN7 P35236 1/20 0.33
▸ RECQL P46063 1/20 0.33
▸ BLM P54132 1/20 0.33
▸ PPP1CA P62136 1/20 0.33
▸ CTDSP1 Q9GZU7 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.

Compoundsimilaritytop predictedshared targets
Water SCHEMBL1040437 0.96 DNM1 (0.57) DNM1MEN1LMNAKMT2ACYP3A4
SCHEMBL10415439 0.93 DNM1 (0.60) DNM1MEN1LMNAKMT2ACYP3A4
SCHEMBL187428 0.93 — —
Hydrochloric Acid SCHEMBL156326 0.89 CYP3A4 (0.62) DNM1MEN1LMNAKMT2ACYP3A4
Bromide SCHEMBL2916839 0.89 MEN1 (0.62) DNM1MEN1LMNAKMT2ACYP3A4
Fluoride Ion SCHEMBL11797943 0.89 DNM1 (0.57) DNM1MEN1LMNAKMT2ACYP3A4
Iodide SCHEMBL2911216 0.89 DNM1 (0.57) DNM1MEN1LMNAKMT2ACYP3A4
SCHEMBL10002124 0.89 DNM1 (0.57) DNM1MEN1LMNAKMT2ACYP3A4
SCHEMBL10415438 0.89 DNM1 (0.57) DNM1MEN1LMNAKMT2ACYP3A4
Water SCHEMBL11782804 0.87 DNM1 (0.50) DNM1MEN1LMNAKMT2ACYP3A4

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-59148739-A — — None — — JP disclosed
JP-S59148739-A METHOD FOR PREVENTING COLORING OF QUATERNARY AMMONIUM HYDROXIDE YOTSUKAICHI GOSEI KK 1984-08-25 — — JP disclosed