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Sugi Predict / Compounds / SCHEMBL1363440

SCHEMBL1363440

SCHEMBL1363440

CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2cccc(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)[C@@H](C)C4)c3)c2)c1

nearest known ligand 0.43

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ PDE4B Q07343 12/20 0.43
▸ ROCK2 O75116 1/20 0.36
▸ CHRM3 P20309 6/20 0.34
▸ MAPK1 P28482 1/20 0.33

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
SCHEMBL1363909 0.96 PDE4B (0.44) PDE4BROCK2CHRM3
SCHEMBL13760880 0.96 PDE4B (0.44) PDE4BROCK2CHRM3
SCHEMBL1363352 0.94 CHRM3 (0.43) PDE4BCHRM3
SCHEMBL4195666 0.92 PDE4B (0.47) PDE4BCHRM3MAPK1
SCHEMBL1365292 0.92 PDE4B (0.41) PDE4BROCK2CHRM3
SCHEMBL3424876 0.92 PDE4B (0.42) PDE4BCHRM3MAPK1
SCHEMBL13761019 0.91 PDE4B (0.42) PDE4BROCK2MAPK1
SCHEMBL13750901 0.91 PDE4B (0.42) PDE4BROCK2MAPK1
SCHEMBL1362849 0.91 PDE4B (0.41) PDE4BROCK2CHRM3
SCHEMBL1363194 0.91 CHRM3 (0.46) PDE4BCHRM3

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
US-8067408-B2 Dual pharmacophores—PDE4-muscarinic antagonistics GLAXO GROUP LIMITED (GB) 2011-11-29 — — US disclosed
EP-2249647-A1 DUAL PHARMACOPHORES - PDE4-MUSCARINIC ANTAGONISTICS Glaxo Group Limited (GB) 2010-11-17 — — EP disclosed
WO-2009100168-A1 DUAL PHARMACOPHORES - PDE4-MUSCARINIC ANTAGONISTICS GLAXO GROUP LIMITED (GB) 2009-08-13 — — WO disclosed