SCHEMBL3428396

SCHEMBL3428396

[CH2]COCC1COC(C)(C)O1

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CA2 P00918 2/20 0.53
ALDH1A1 P00352 2/20 0.37
NPSR1 Q6W5P4 1/20 0.37
TSHR P16473 1/20 0.34
MAPK1 P28482 1/20 0.34
F10 P00742 1/20 0.32
CHRM2 P08172 1/20 0.32
CHRM4 P08173 1/20 0.32
CHRM5 P08912 1/20 0.32
CHRM3 P20309 1/20 0.32
TMEM97 Q5BJF2 1/20 0.31
SIGMAR1 Q99720 1/20 0.31

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
SCHEMBL7875753 0.88 CA2 (0.59) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL1487288 0.82 CA2 (0.54) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL1700171 0.82 CA2 (0.54) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL12967131 0.82 CA2 (0.54) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL1786903 0.82 CA2 (0.54) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL12921173 0.81 CA2 (0.53) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL9580528 0.80 ALDH1A1 (0.56) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL46416 0.80 ALDH1A1 (0.56) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL9778093 0.80 ALDH1A1 (0.56) CA2ALDH1A1NPSR1TSHRMAPK1
SCHEMBL8393672 0.80 CA2 (0.49) CA2ALDH1A1NPSR1TSHRMAPK1

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
WO-2010036928-A1 PREVENTION AND TREATMENT OF CANCER WITH LKB1 NON-EXPRESSION (DELETION OR MUTATION) TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-04-01 WO disclosed