SCHEMBL5502549

SCHEMBL5502549

COc1ccc2ncnc(CC[C@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)c2c1

nearest known ligand 0.52

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 4/20 0.52
MTNR1B P49286 4/20 0.52
BTK Q06187 3/20 0.44
CCRL2 O00421 1/20 0.41
PIK3CA P42336 1/20 0.40
MTOR P42345 1/20 0.40
PRKDC P78527 1/20 0.40
IRAK4 Q9NWZ3 1/20 0.39
MAPK7 Q13164 1/20 0.39

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
SCHEMBL5506070 0.78 MTNR1B (0.52) MTNR1AMTNR1BIRAK4MAPK7
SCHEMBL4778616 0.76 AAK1 (0.40) BTKCCRL2
SCHEMBL4778620 0.76 AAK1 (0.40) BTKCCRL2
SCHEMBL2334753 0.74 KDM4E (0.49) BTKPIK3CAMTORPRKDC
SCHEMBL2334756 0.74 KDM4E (0.49) BTKPIK3CAMTORPRKDC
SCHEMBL3120000 0.74 KDM4E (0.49) BTKPIK3CAMTORPRKDC
SCHEMBL5514592 0.72 IRAK4 (0.41) BTKIRAK4
SCHEMBL5514596 0.72 IRAK4 (0.41) BTKIRAK4
SCHEMBL13145838 0.72 DDR2 (0.44) MTNR1AMTNR1BBTKPIK3CAMTOR
SCHEMBL4879924 0.71 SLC2A1 (0.51) BTK

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
EP-1799676-A2 NEW BICYCLIC ANTIBIOTICS Actelion Pharmaceuticals Ltd. (CH) 2007-06-27 EP disclosed
WO-2006032466-A2 NEW BICYCLIC ANTIBIOTICS ACTELION PHARMACEUTICALS LTD (CH) 2006-03-30 WO disclosed