SCHEMBL212048

SCHEMBL212048

COC(=O)CCC[C@@H](COC(=O)Nc1ccc(C(F)(F)F)cn1)N(NCc1cccc(F)c1F)C(C)=O

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.35
GAA P10253 1/20 0.35
HCRTR1 O43613 4/20 0.34
HCRTR2 O43614 2/20 0.34
SCN9A Q15858 3/20 0.33
SCN5A Q14524 1/20 0.33
IDO1 P14902 1/20 0.33
RAB9A P51151 2/20 0.33
NPC1 O15118 1/20 0.33
ITGB1 P05556 1/20 0.32
ITGA4 P13612 1/20 0.32
GPBAR1 Q8TDU6 1/20 0.32
PTGS1 P23219 1/20 0.31
TDP1 Q9NUW8 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
SCHEMBL213235 0.93 GAA (0.35) POLBGAAHCRTR1HCRTR2SCN9A
SCHEMBL214863 0.90 TDP1 (0.41) POLBRAB9ANPC1TDP1
SCHEMBL2725787 0.87 POLB (0.35) POLBGAAHCRTR1HCRTR2SCN9A
SCHEMBL211133 0.86 CTSK (0.35) RAB9A
SCHEMBL211083 0.86 CTSK (0.35) RAB9A
SCHEMBL212145 0.85 KIT (0.31)
SCHEMBL211648 0.84 ABL1 (0.33)
SCHEMBL211422 0.83 TDP1 (0.40) RAB9ANPC1TDP1
SCHEMBL212523 0.82 SMN1; SMN2 (0.35) POLBRAB9ANPC1TDP1
SCHEMBL211156 0.81 CTSK (0.34) RAB9ATDP1

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-8088793-B2 Certain chemical entities, compositions, and methods CYTOKINETICS, INC. (US) 2012-01-03 US disclosed