SCHEMBL9990498

SCHEMBL9990498

C=C(C)C(=O)OCCNCC=C(C)C

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
THRB P10828 1/20 0.44
TSHR P16473 3/20 0.43
ALDH1A1 P00352 2/20 0.38
POLB P06746 1/20 0.34
APEX1 P27695 1/20 0.34
HTT P42858 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
FDFT1 P37268 1/20 0.33
ALOX15 P16050 1/20 0.30
CYP2D6 P10635 1/20 0.30
CYP2C19 P33261 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
SCHEMBL278238 0.84 THRB (0.46) THRBTSHRALDH1A1POLBAPEX1
SCHEMBL9321905 0.83 THRB (0.55) THRBTSHRALDH1A1POLBAPEX1
SCHEMBL13950019 0.81 THRB (0.53) THRBTSHRALDH1A1POLBAPEX1
SCHEMBL28964246 0.80 THRB (0.48) THRBTSHRALDH1A1POLBAPEX1
SCHEMBL110870 0.78 THRB (0.55) THRBTSHRALDH1A1POLBAPEX1
SCHEMBL5576921 0.78 THRB (0.50) THRBTSHRALDH1A1POLBAPEX1
Ammonia Solution, Strong SCHEMBL30752678 0.78 TSHR (0.44) THRBTSHRALDH1A1FDFT1
Hydrochloric Acid SCHEMBL28368540 0.77 TSHR (0.43) THRBTSHRALDH1A1FDFT1
Hydrochloric Acid SCHEMBL23116684 0.77 THRB (0.53) THRBTSHRALDH1A1POLBAPEX1
SCHEMBL759918 0.77 THRB (0.48) THRBTSHRALDH1A1POLBAPEX1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-59084924-A None JP disclosed
EP-1311572-B1 BIOCIDAL POLYURETHANE COMPOSITIONS AND METHOD OF USE 3M INNOVATIVE PROPERTIES CO (US) 2011-12-21 EP disclosed
JP-S5984924-A COMPOSITE ION EXCHANGE MEMBRANE ASAHI CHEM IND CO LTD 1984-05-16 JP disclosed