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Water

Water

SCHEMBL9702527

CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)[O-])C(=O)[O-].CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC(=O)[O-])C(=O)[O-].[Al+3].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-]

nearest known ligand 0.68

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

ATP4AATP4BGABBR1GABBR2HMGCR

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 8)

geneUniProtsupporting neighboursconfidence
▸ CA2 P00918 2/20 0.68
▸ NFKB1 P19838 3/20 0.54
▸ GPR84 Q9NQS5 1/20 0.53
▸ FABP3 P05413 7/20 0.51
▸ CA1 P00915 2/20 0.48
▸ CYP3A4 P08684 2/20 0.48
▸ TSHR P16473 2/20 0.48
▸ NPSR1 Q6W5P4 2/20 0.48

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
SCHEMBL4655995 0.96 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
SCHEMBL3438387 0.96 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
SCHEMBL5684533 0.96 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
SCHEMBL717546 0.96 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
SCHEMBL16972964 0.96 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
Zinc Ion SCHEMBL9806605 0.93 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
Potassium Ion SCHEMBL9246555 0.93 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
SCHEMBL9577313 0.93 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
Lithium Ion SCHEMBL5680426 0.93 CA2 (0.72) CA2NFKB1GPR84FABP3CA1
Lithium Ion SCHEMBL9781566 0.93 CA2 (0.72) CA2NFKB1GPR84FABP3CA1

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5169967-A ALUMINUM MAGNESIUM HYDROXY FATTY ACID COMPOUNDS AND THERMOSTABLE LIPOGELS INCLUDING SAME GIULINI CHEMIE GMBH (DE) 1992-12-08 — — US disclosed