SCHEMBL13430248

SCHEMBL13430248

CN(C)CCC(=O)N1CCc2c(sc3ncc(C#N)c(NCCC4CN=C(NC(=O)Nc5ccccc5)S4)c23)C1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
EGFR P00533 9/20 0.42
MAPK10 P53779 1/20 0.35
PRKCI P41743 2/20 0.34
BRD3 Q15059 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
HTR1A P08908 1/20 0.32
ADRA1D P25100 1/20 0.32
HTR1B P28222 1/20 0.32
ADRA1A P35348 1/20 0.32
ADRA1B P35368 1/20 0.32
P2RX3 P56373 2/20 0.32
GRM1 Q13255 1/20 0.32
L3MBTL1 Q9Y468 1/20 0.32

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
SCHEMBL13430247 0.89 TNNI3K (0.40) EGFRMEN1KMT2AHTR1AADRA1D
SCHEMBL13399926 0.84 EGFR (0.43) EGFRMAPK10PRKCIBRD3P2RX3
SCHEMBL13430250 0.84 PTGS2 (0.44) EGFRMAPK10MEN1KMT2A
SCHEMBL13429857 0.80 TNNI3K (0.38) EGFRMEN1KMT2AHTR1AADRA1D
SCHEMBL13430284 0.77 CCNE1 (0.32) EGFR
SCHEMBL13430211 0.73 AURKA (0.39) EGFR
SCHEMBL13399924 0.73 AURKA (0.45) EGFRMEN1KMT2AHTR1AADRA1D
SCHEMBL13430291 0.72 AURKA (0.49) EGFR
SCHEMBL13430208 0.72 AURKA (0.37) EGFRKMT2A
SCHEMBL13430207 0.72 AURKA (0.39) EGFR

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-2010036629-A2 FUSED MULTICYCLIC COMPOUNDS AS PROTEIN KINASE INHIBITORS NATIONAL HEALTH RESEARCH INSTITUTES (TW) 2010-04-01 WO disclosed