SCHEMBL3946281

SCHEMBL3946281

COc1cccc(CCC2=C(C(=O)OCc3cccc(C(F)(F)F)c3)C(c3c[nH]c4cnccc34)NC(=O)N2)c1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PTGES O14684 2/20 0.41
DGAT2 Q96PD7 1/20 0.39
MMP1 P03956 2/20 0.38
MMP12 P39900 2/20 0.38
TSHR P16473 1/20 0.38
KDM4E B2RXH2 1/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
ROCK2 O75116 1/20 0.37
SLC2A1 P11166 1/20 0.37
MMP2 P08253 1/20 0.37
MMP9 P14780 1/20 0.37
GAA P10253 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
SCHEMBL3946162 0.91 PKM (0.41) DGAT2MMP1MMP12ROCK2MMP2
SCHEMBL3950166 0.88 ROCK2 (0.37) MMP1MMP12ROCK2MMP2MMP9
SCHEMBL3949585 0.86 TSHR (0.51) PTGESMMP1MMP12TSHRMEN1
SCHEMBL3945158 0.80 PKM (0.55) PTGESTSHR
SCHEMBL3945195 0.79 TSHR (0.44) PTGESMMP1MMP12TSHRMEN1
SCHEMBL3951590 0.79 FGFR1 (0.42) MMP1MMP12MMP2MMP9GAA
SCHEMBL3942868 0.78 HTT (0.45) MEN1KMT2AGAA
SCHEMBL3943049 0.78 HTT (0.48) TSHRKDM4EMEN1KMT2AGAA
SCHEMBL13942063 0.78 FGFR1 (0.42) MMP1MMP12MEN1KMT2AMMP2
SCHEMBL13942067 0.77 HTT (0.46) TSHRKDM4EMEN1KMT2AGAA

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-2009020457-A2 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2009-02-12 WO disclosed