SCHEMBL4429988

SCHEMBL4429988

CC[C@@H](COc1ccc(C(N)=O)cc1O)NC(=O)c1cc2cc(OCCOC)ccc2o1

nearest known ligand 0.56

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 16/20 0.56
TAS1R1 Q7RTX1 16/20 0.56
HDAC3 O15379 2/20 0.38
HDAC1 Q13547 2/20 0.38
HDAC2 Q92769 2/20 0.38
CNR2 P34972 1/20 0.36
CHEK2 O96017 1/20 0.36

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
SCHEMBL4429982 0.84 TAS1R3 (0.52) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL447540 0.83 TAS1R3 (0.60) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL4247496 0.81 TAS1R3 (0.57) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL6419803 0.74 TAS1R3 (0.50) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL705448 0.73 TAS1R3 (1.00) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL447778 0.72 TAS1R3 (0.52) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL709047 0.71 TAS1R3 (1.00) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL445061 0.70 TAS1R3 (0.70) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL447539 0.70 TAS1R3 (0.56) TAS1R3TAS1R1HDAC3HDAC1HDAC2
SCHEMBL4255578 0.70 TAS1R3 (0.49) TAS1R3TAS1R1

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-2099442-A1 METHOD OF USING HISTONE DEACETYLASE INHIBITORS AND MONITORING BIOMARKERS IN COMBINATION THERAPY PHARMACYCLICS, INC. (US) 2009-09-16 EP disclosed
WO-2008082856-A1 METHOD OF USING HISTONE DEACETYLASE INHIBITORS AND MONITORING BIOMARKERS IN COMBINATION THERAPY PHARMACYCLICS, INC. (US) 2008-07-10 WO disclosed