SCHEMBL3944977

SCHEMBL3944977

COc1cccc(CCC2=C(C(=O)OCc3cccc(C#N)c3)C(c3ccc(F)cc3)NC(=S)N2)c1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
RXFP1 Q9HBX9 1/20 0.44
MMP1 P03956 2/20 0.41
MMP2 P08253 2/20 0.41
MMP9 P14780 2/20 0.41
MMP12 P39900 2/20 0.41
MEN1 O00255 1/20 0.39
LMNA P02545 1/20 0.39
TSHR P16473 1/20 0.39
HTT P42858 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
NMT1 P30419 1/20 0.38
RAB9A P51151 1/20 0.38
PKM P14618 1/20 0.37

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
SCHEMBL3950693 0.93 MMP1 (0.42) MMP1MMP2MMP9MMP12LMNA
SCHEMBL3952520 0.91 RXFP1 (0.53) RXFP1MEN1LMNATSHRHTT
SCHEMBL3952068 0.85 MEN1 (0.48) RXFP1MEN1LMNAKMT2A
SCHEMBL4521555 0.85 RXFP1 (0.59) RXFP1MEN1LMNATSHRHTT
SCHEMBL3944160 0.84 PKM (0.54) RXFP1PKM
SCHEMBL3947411 0.84 MEN1 (0.50) MEN1KMT2APKM
SCHEMBL3950746 0.83 RXFP1 (0.49) RXFP1MEN1LMNAKMT2APKM
SCHEMBL3949157 0.83 RXFP1 (0.53) RXFP1MEN1LMNATSHRHTT
SCHEMBL3941781 0.83 TP53 (0.47) PKM
SCHEMBL3945382 0.83 TP53 (0.46) MMP1MMP2MMP9MMP12PKM

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