SCHEMBL2178527

SCHEMBL2178527

COc1cnc2cc(CC(c3ccc(S(C)(=O)=O)cc3)C3CCOCC3)[nH]c2n1

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GCK P35557 14/20 0.35
LRRK2 Q5S007 1/20 0.33
MAPK1 P28482 1/20 0.33
PTGS2 P35354 2/20 0.33
PTGS1 P23219 1/20 0.33
PRKDC P78527 2/20 0.32
PIK3CB P42338 1/20 0.32
MTOR P42345 1/20 0.32
ATM Q13315 1/20 0.32
ATR Q13535 1/20 0.32
ATRIP Q8WXE1 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
SCHEMBL2179386 0.92 GCK (0.35) GCKLRRK2MAPK1PTGS2PTGS1
SCHEMBL2180005 0.84 GCK (0.40) GCKLRRK2PTGS2PTGS1
SCHEMBL2178524 0.79 GCK (0.42) GCKLRRK2
SCHEMBL2180465 0.76 GCK (0.38) GCKLRRK2MAPK1
SCHEMBL2044900 0.75 GCK (0.37) GCKPTGS2PTGS1
SCHEMBL2179383 0.72 GCK (0.41) GCKLRRK2
SCHEMBL2178179 0.72 ALDH1A1 (0.34) GCK
SCHEMBL2177771 0.68 NAMPT (0.33) GCKMAPK1
SCHEMBL2178449 0.68 PIK3C3 (0.37) GCK
SCHEMBL2038418 0.67 KMT2A (0.38) GCKLRRK2MTORATR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2011080755-A1 FUSED NITROGEN HETEROCYCLIC COMPOUNDS, PROCESS OF PREPARATION AND USES THEREOF ADVINUS THERAPEUTICS PRIVATE LIMITED (IN) 2011-07-07 WO claimed
WO-2011080755-A1 FUSED NITROGEN HETEROCYCLIC COMPOUNDS, PROCESS OF PREPARATION AND USES THEREOF ADVINUS THERAPEUTICS PRIVATE LIMITED (IN) 2011-07-07 WO disclosed