SCHEMBL44398

SCHEMBL44398

Cc1cn2cc(-c3cccc(CNC(=O)c4ccc(C#N)cc4)c3)nc2s1

nearest known ligand 0.52

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CHRM3 P20309 2/20 0.52
IDO1 P14902 1/20 0.47
WDR5 P61964 9/20 0.46
EPHX2 P34913 1/20 0.43
KDM1A O60341 1/20 0.43
HDAC1 Q13547 1/20 0.43
TP53 P04637 1/20 0.43
ROCK2 O75116 1/20 0.42

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
SCHEMBL45795 0.88 CHRM3 (0.49) CHRM3IDO1WDR5TP53
SCHEMBL44645 0.83 WDR5 (0.51) WDR5
SCHEMBL13844857 0.83 WDR5 (0.51) CHRM3WDR5TP53
SCHEMBL44750 0.82 CYP1A2 (0.41) TP53
SCHEMBL44862 0.80 GAA (0.47) WDR5TP53
SCHEMBL44675 0.80 ALDH1A1 (0.53) WDR5
SCHEMBL45277 0.79 TP53 (0.49) WDR5EPHX2TP53
SCHEMBL38543 0.78 WDR5 (0.45) WDR5
SCHEMBL44495 0.78 WDR5 (0.55) WDR5
SCHEMBL44054 0.77 MAPT (0.53) TP53

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO claimed
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO disclosed
WO-2011137587-A1 CYTOKINE INHIBITORS HUTCHISON MEDIPHARMA LIMITED (CN) 2011-11-10 WO disclosed