SCHEMBL3949585

SCHEMBL3949585

COc1cccc(CCC2=C(C(=O)OCc3cccc(C(F)(F)F)c3)C(c3ccncc3)NC(=O)N2)c1

nearest known ligand 0.57

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.51
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
PTGES O14684 1/20 0.45
MMP1 P03956 1/20 0.44
MMP12 P39900 1/20 0.44
TP53 P04637 1/20 0.44
SLC2A1 P11166 1/20 0.44
GUSB P08236 1/20 0.44

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
SCHEMBL3945158 0.90 PKM (0.55) TSHRPTGESTP53GUSB
SCHEMBL13942745 0.89 PKM (0.51) MEN1KMT2AMMP1MMP12
SCHEMBL13942600 0.89 MEN1 (0.54) TSHRMEN1KMT2A
SCHEMBL3942563 0.88 RXFP1 (0.49) MEN1KMT2A
SCHEMBL13941770 0.88 LMNA (0.47) MEN1KMT2AMMP1MMP12
SCHEMBL3945900 0.87 HTT (0.54) TSHRMEN1KMT2APTGESMMP1
SCHEMBL3946281 0.86 PTGES (0.41) TSHRMEN1KMT2APTGESMMP1
SCHEMBL3945195 0.86 TSHR (0.44) TSHRMEN1KMT2APTGESMMP1
SCHEMBL13942736 0.84 MEN1 (0.57) MEN1KMT2A
SCHEMBL3945411 0.82 RXFP1 (0.58) TSHRMEN1KMT2A

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