Sugi Predict

Sugi Predict / Compounds / Hexanoate

Hexanoate

Hexanoate

SCHEMBL6563169

CCCCCC(=O)O.CCCCCC(=O)O.COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1

nearest known ligand 0.56

Full drug profile on Sugi Atlas →

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ TYMS P04818 1/20 0.49
▸ TK2 O00142 1/20 0.48
▸ TYMP P19971 1/20 0.46
▸ TK1 P04183 2/20 0.46
▸ POLB P06746 1/20 0.46
▸ BCHE P06276 1/20 0.45

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
Doxribtimine SCHEMBL6563162 0.97 TK2 (0.51) TYMSTK2TK1BCHE
SCHEMBL2460807 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL2460809 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL14064188 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL22984023 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL22983972 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL23517951 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL22983968 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL7535874 0.92 TYMS (0.56) TYMSTYMPTK1POLB
SCHEMBL9015743 0.92 TYMS (0.56) TYMSTYMPTK1POLB

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
EP-1258489-B1 Method for purifying 5'-protected thymidines MITSUI CHEMICALS INC (JP) 2004-09-08 — — EP disclosed
EP-1258489-A1 Method for purifying 5'-protected thymidines Mitsui Chemicals, Inc. (JP) 2002-11-20 — — EP disclosed