SCHEMBL21782839

SCHEMBL21782839

C=C(C)C(=O)OCCOC(=O)CCN1C=CN(C)C1

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
THRB P10828 1/20 0.41
TSHR P16473 3/20 0.36
POLB P06746 1/20 0.35
APEX1 P27695 1/20 0.35
HTT P42858 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
ALDH1A1 P00352 1/20 0.33
CA1 P00915 3/20 0.32
CA2 P00918 3/20 0.32
MAPT P10636 1/20 0.30
BLM P54132 1/20 0.30

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
SCHEMBL9281113 0.87 THRB (0.42) THRBTSHRPOLBAPEX1HTT
Hydrochloric Acid SCHEMBL38662511 0.85 THRB (0.41) THRBTSHRPOLBAPEX1HTT
SCHEMBL11129092 0.76 THRB (0.47) THRBTSHRPOLBAPEX1HTT
SCHEMBL124287 0.75 THRB (0.61) THRBTSHRPOLBAPEX1HTT
SCHEMBL16744077 0.75 THRB (0.61) THRBTSHRPOLBAPEX1HTT
SCHEMBL16739318 0.74 THRB (0.45) THRBTSHRPOLBAPEX1HTT
SCHEMBL2466488 0.73 THRB (0.59) THRBTSHRPOLBAPEX1HTT
SCHEMBL30168585 0.72 TSHR (0.40) THRBTSHRPOLBAPEX1HTT
SCHEMBL9270782 0.72 THRB (0.53) THRBTSHRPOLBAPEX1HTT
SCHEMBL16739333 0.71 TSHR (0.53) THRBTSHRPOLBAPEX1HTT

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-2723301-B1 POLYMERIZABLE ANTIBACTERIAL/ANTIMICROBIAL RESINS AND USE IN DENTAL COMPOSITIONS DENTSPLY SIRONA INC (US) 2020-03-04 EP disclosed