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Sugi Predict / Compounds / SCHEMBL1365168

SCHEMBL1365168

SCHEMBL1365168

CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C#N)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C#N)c(-c3cccc(CN4C[C@@H]5C[C@H]4CN5)c3)c2)c1

nearest known ligand 0.40

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ CHRM3 P20309 10/20 0.40
▸ PDE4B Q07343 9/20 0.39
▸ CHRM2 P08172 5/20 0.34
▸ CHRM1 P11229 5/20 0.34

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
SCHEMBL4200766 0.96 CHRM3 (0.43) CHRM3PDE4BCHRM2CHRM1
SCHEMBL4200775 0.96 CHRM3 (0.43) CHRM3PDE4BCHRM2CHRM1
SCHEMBL1366220 0.93 CHRM3 (0.41) CHRM3PDE4BCHRM2CHRM1
SCHEMBL1363083 0.91 PDE4B (0.45) CHRM3PDE4B
SCHEMBL1363605 0.89 CHRM3 (0.44) CHRM3PDE4BCHRM2CHRM1
SCHEMBL1363606 0.89 CHRM3 (0.44) CHRM3PDE4BCHRM2CHRM1
SCHEMBL1366715 0.89 CHRM3 (0.41) CHRM3PDE4B
SCHEMBL1362649 0.89 CHRM3 (0.45) CHRM3PDE4BCHRM2CHRM1
SCHEMBL4188602 0.89 CHRM3 (0.44) CHRM3PDE4BCHRM2CHRM1
SCHEMBL1362651 0.89 CHRM3 (0.45) CHRM3PDE4BCHRM2CHRM1

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 1 patent. 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