SCHEMBL28347802

SCHEMBL28347802

CC1(C)CC(S(=O)(=O)CC(CCCC(=O)O)c2ccccc2)=NO1

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TBXAS1 P24557 17/20 0.36
CYSLTR2 Q9NS75 2/20 0.34
CYSLTR1 Q9Y271 2/20 0.34
HDAC3 O15379 1/20 0.32
HDAC4 P56524 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC10 Q969S8 1/20 0.32
HDAC11 Q96DB2 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
HDAC9 Q9UKV0 1/20 0.32
HDAC5 Q9UQL6 1/20 0.32

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
SCHEMBL28344854 0.79 ALDH1A1 (0.35) TBXAS1CYSLTR2CYSLTR1HDAC3HDAC4
SCHEMBL3157514 0.69 HSD11B1 (0.31)
SCHEMBL14360024 0.69 HDAC3 (0.54) TBXAS1CYSLTR2CYSLTR1HDAC3HDAC4
SCHEMBL5283885 0.68 HSD11B1 (0.31)
SCHEMBL5302036 0.68 EGFR (0.31)
SCHEMBL14359790 0.67 TBXAS1 (0.54) TBXAS1CYSLTR2CYSLTR1HDAC3HDAC4
SCHEMBL14359799 0.67 HDAC3 (0.59) TBXAS1CYSLTR2CYSLTR1HDAC3HDAC4
SCHEMBL28347804 0.66 ALDH1A1 (0.31)
SCHEMBL7712810 0.66 CYSLTR2 (0.55) TBXAS1CYSLTR2CYSLTR1HDAC3HDAC4
SCHEMBL28348476 0.65 FFAR4 (0.33)

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
CN-109574944-B Isoxazoline derivatives and their use in agriculture 东莞市东阳光农药研发有限公司 2019-12-27 CN disclosed