SCHEMBL28014172

SCHEMBL28014172

C=C=CC(C)CC(=O)OCC

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
MGAM O43451 1/20 0.40
GAA P10253 1/20 0.40
SI P14410 1/20 0.40
MGAM2 Q2M2H8 1/20 0.40
ALDH1A1 P00352 8/20 0.38
TRPA1 O75762 1/20 0.38
ALOX15 P16050 3/20 0.36
TSHR P16473 3/20 0.36
CYP3A4 P08684 2/20 0.36
TDP1 Q9NUW8 1/20 0.36
HSD17B10 Q99714 2/20 0.35
CHRM1 P11229 1/20 0.35
ADORA1 P30542 1/20 0.35
CYP1A2 P05177 1/20 0.33
LMNA P02545 1/20 0.32
UGT2B7 P16662 2/20 0.32
CYP2D6 P10635 1/20 0.32
KDM4E B2RXH2 1/20 0.32
HTT P42858 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
SCHEMBL9796702 0.79 MGAM (0.44) MGAMGAASIMGAM2ALDH1A1
SCHEMBL13435847 0.79 MGAM (0.44) MGAMGAASIMGAM2ALDH1A1
SCHEMBL3332151 0.76 MGAM (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL13319194 0.76 MGAM (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL10405814 0.76 MGAM (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL3336259 0.76 MGAM (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL27898696 0.75 GAA (0.47) MGAMGAASIMGAM2ALDH1A1
SCHEMBL1532567 0.75 ALDH1A1 (0.37) MGAMGAASIMGAM2ALDH1A1
SCHEMBL3066350 0.73
SCHEMBL9176582 0.73 MGAM (0.43) MGAMGAASIMGAM2ALDH1A1

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-104650092-A Substituted ceteroary compound as well as composition and application thereof GUANGDONG HEC PHARMACEUTICAL 2015-05-27 CN disclosed