SCHEMBL5107280

SCHEMBL5107280

CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1cccc(N)c1

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SPPL2A Q8TCT8 3/20 0.42
MLNR O43193 1/20 0.39
ABCB11 O95342 1/20 0.39
LMNA P02545 1/20 0.39
CTSD P07339 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP3A5 P20815 1/20 0.39
CNR1 P21554 1/20 0.39
TBXAS1 P24557 1/20 0.39
ADRA1A P35348 1/20 0.39
ABCB1 P08183 1/20 0.37
KCNE1 P15382 1/20 0.37
KCNQ1 P51787 1/20 0.37
KCNH2 Q12809 1/20 0.37
SCN5A Q14524 1/20 0.37
KCND3 Q9UK17 1/20 0.37
CTSL P07711 1/20 0.37
CTSS P25774 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
SCHEMBL5107278 1.00 SPPL2A (0.42) SPPL2AMLNRABCB11LMNACTSD
SCHEMBL5770753 0.91 SPPL2A (0.45) SPPL2AMLNRABCB11LMNACTSD
SCHEMBL4151094 0.91 CTSD (0.43) SPPL2ACTSD
SCHEMBL4151092 0.91 CTSD (0.43) SPPL2ACTSD
SCHEMBL1601922 0.90 SPPL2A (0.41) SPPL2AMLNRABCB11LMNACTSD
SCHEMBL1601920 0.90 SPPL2A (0.41) SPPL2AMLNRABCB11LMNACTSD
SCHEMBL1600888 0.90 SPPL2A (0.41) SPPL2AMLNRABCB11LMNACTSD
SCHEMBL4153584 0.89 SPPL2A (0.40) SPPL2AMLNRABCB11LMNACTSD
SCHEMBL4153589 0.89 SPPL2A (0.40) SPPL2AMLNRABCB11LMNACTSD
SCHEMBL1602661 0.88 MAPT (0.43) SPPL2ALMNA

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
US-7442718-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-10-28 US disclosed