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Hexanoate

Hexanoate

SCHEMBL6433822

CCCCC(CC)C[Sn+2]CC(CC)CCCC.CCCCCC(=O)[O-].CCCCCC(=O)[O-]

nearest known ligand 0.64

Full drug profile on Sugi Atlas →

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CA2 P00918 2/20 0.64
▸ NFKB1 P19838 1/20 0.49
▸ CA1 P00915 1/20 0.47
▸ CYP3A4 P08684 1/20 0.46
▸ TSHR P16473 1/20 0.46
▸ ATM Q13315 1/20 0.46
▸ TDP1 Q9NUW8 1/20 0.46
▸ FABP3 P05413 7/20 0.46
▸ GPR84 Q9NQS5 1/20 0.44
▸ ALDH1A1 P00352 1/20 0.41
▸ CES2 O00748 1/20 0.41
▸ CES1 P23141 1/20 0.41

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
Stearic Acid SCHEMBL4454256 0.98 CA2 (0.62) CA2NFKB1CA1CYP3A4TSHR
Dodecanoate SCHEMBL4445235 0.98 CA2 (0.62) CA2NFKB1CA1CYP3A4TSHR
Adipic Acid SCHEMBL673668 0.98 CA2 (0.66) CA2NFKB1CA1CYP3A4TSHR
Acetic Acid SCHEMBL4447848 0.86 CA2 (0.56) CA2CA1CYP3A4TSHRATM
SCHEMBL385409 0.86 CA2 (0.50) CA2CYP3A4TSHRATMTDP1
SCHEMBL672316 0.85 CA2 (0.50) CA2NFKB1CA1CYP3A4TSHR
SCHEMBL674355 0.84 CA2 (0.53) CA2NFKB1CA1CYP3A4TSHR
SCHEMBL3779276 0.83 CA2 (0.51) CA2NFKB1CA1CYP3A4TSHR
SCHEMBL2486340 0.82 ALDH1A1 (0.52) CA2CYP3A4TSHRATMTDP1
Fumaric Acid SCHEMBL383940 0.81 CA2 (0.51) CA2CA1CYP3A4TSHRATM

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
EP-1051437-B1 METHODS OF PREPARING POLYURETHANE ADHESIVES AND ADHESIVES PRODUCED THEREBY BRISTOL MYERS SQUIBB CO (US) 2005-08-17 — — EP claimed