SCHEMBL3435522

SCHEMBL3435522

COc1cc(OC(C(=O)Nc2cccc(-c3ccc(OCC4CCCN4C)cc3OC)n2)N2C(C)(C)CCCC2(C)C)ccc1-c1cccc(N)n1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.47
NOS1 P29475 1/20 0.47
NOS2 P35228 1/20 0.47
CHEK1 O14757 3/20 0.41
CHRNB4 P30926 5/20 0.40
CHRNA3 P32297 5/20 0.40
CHRNB2 P17787 3/20 0.38
CHRNA4 P43681 1/20 0.38
IRAK4 Q9NWZ3 1/20 0.37
EHMT2 Q96KQ7 1/20 0.36
CHRNB1 P11230 2/20 0.36
CHRNB3 Q05901 2/20 0.36
MCHR1 Q99705 2/20 0.36

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
SCHEMBL218547 0.83 NOS3 (0.52) NOS3NOS1NOS2CHEK1CHRNB4
SCHEMBL4696251 0.83 ADORA3 (0.36) IRAK4
SCHEMBL6582573 0.82 NOS3 (0.67) NOS3NOS1NOS2CHEK1CHRNB4
SCHEMBL6111964 0.81 ADORA3 (0.36) NOS3NOS1
SCHEMBL6583088 0.71 NOS1 (0.40) NOS3NOS1NOS2
SCHEMBL6584378 0.70 NOS1 (0.44) NOS3NOS1NOS2
SCHEMBL422892 0.70 NOS1 (0.36) NOS3NOS1NOS2
SCHEMBL218548 0.70 PDCD1LG2 (0.36) NOS3NOS1NOS2CHEK1IRAK4
SCHEMBL422891 0.69 NOS1 (0.41) NOS3NOS1NOS2
SCHEMBL5574244 0.67 NOS1 (0.33) NOS3NOS1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2249806-A2 RESVERATROL FORMULATIONS Sirtris Pharmaceuticals, Inc. (US) 2010-11-17 EP disclosed
WO-2009089011-A2 RESVERATROL FORMULATIONS SIRTRIS PHARMACEUTICALS, INC. (US) 2009-07-16 WO disclosed
EP-1850840-A2 NOVEL COMPOSITIONS FOR PREVENTING AND TREATING NEURODEGENERATIVE AND BLOOD COAGULATION DISORDERS Sirtris Pharmaceuticals, Inc. (US) 2007-11-07 EP disclosed
WO-2006076681-A2 NOVEL COMPOSITIONS FOR PREVENTING AND TREATING NEURODEGENERATIVE AND BLOOD COAGULATION DISORDERS SIRTRIS PHARMACEUTICALS, INC. (US) 2006-07-20 WO disclosed